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Organic–inorganic hybrid perovskite quantum wells exhibit electronic structures with properties intermediate between those of inorganic semiconductors and molecular crystals. In these systems, periodic layers of organic spacer molecules occupy the interstitial spaces between perovskite sheets, thereby confining electronic excitations to two dimensions. Here, we investigate spectroscopic line broadening mechanisms for phonons coupled to excitons in lead-iodide layered perovskites with phenyl ethyl ammonium (PEA) and azobenzene ethyl ammonium (AzoEA) spacer cations. Using a modified Elliot line shape analysis for the absorbance and photoluminescence spectra, polaron binding energies of 11.2 and 17.5 meV are calculated for (PEA)2PbI4 and (AzoEA)2PbI4, respectively. To determine whether the polaron stabilization processes influence the dephasing mechanisms of coupled phonons, five-pulse coherent Raman spectroscopies are applied to the two systems under electronically resonant conditions. The prominence of inhomogeneous line broadening mechanisms detected in (AzoEA)2PbI4 suggests that thermal fluctuations involving the deformable organic phase broaden the distributions of phonon frequencies within the quantum wells. In addition, our data indicate that polaron stabilization primarily involves photoinduced reorganization of the organic phases for both systems, whereas the impulsively excited phonons represent less than 10% of the total polaron binding energy. The signal generation mechanisms associated with our fifth-order coherent Raman experiments are explored with a perturbative model in which cumulant expansions are used to account for time-coincident vibrational dephasing and polaron stabilization processes. [ABSTRACT FROM AUTHOR]

In ultrawide bandgap (UWBG) nitride and oxide semiconductors, increased bandgap (Eg) correlates with greater ionicity and strong electron–phonon coupling. This limits mobility through phonon scattering, localizes carriers via polarons and self-trapping, broadens optical transitions via dynamic disorder, and modifies the breakdown field. Herein, we use polarized optical transmission spectroscopy from 77 to 633 K to investigate the Urbach energy (Eu) for many orientations of Fe- and Sn-doped β-Ga2O3 bulk crystals. We find Eu values ranging from 60 to 140 meV at 293 K and that static (structural defects plus zero-point phonons) disorder contributes more to Eu than dynamic (finite temperature phonon-induced) disorder. This is evidenced by lack of systematic Eu anisotropy, and Eu correlating more with x-ray diffraction rocking-curve broadening than with Sn-doping. The lowest measured Eu are ∼10× larger than for traditional semiconductors, pointing out that band tail effects need to be carefully considered in these materials for high field electronics. We demonstrate that, because optical transmission through thick samples is sensitive to sub-gap absorption, the commonly used Tauc extraction of a bandgap from transmission through Ga2O3 >1–3 μm thick is subject to errors. Combining our Eu(T) from Fe-doped samples with Eg(T) from ellipsometry, we extract a measure of an effective electron–phonon coupling that increases in weighted second order deformation potential with temperature and a larger value for E||b than E||c. The large electron–phonon coupling in β-Ga2O3 suggests that theories of electrical breakdown for traditional semiconductors need expansion to account not just for lower scattering time but also for impact ionization thresholds fluctuating in both time and space. [ABSTRACT FROM AUTHOR]

We find that the unit cell volume (V), which affects many properties, decreases too rapidly with strain when calculated with standard density functional theories (DFTs) such as local density approximation (LDA). We find that this demerit is moderated with the use of the Hubbard potential U for local electron correlation (DFT + U). However, the introduction of U to standard DFTs, e.g., LDA and Perdew–Burke–Ernzerhof functional (PBE) optimized for solids (PBEsol), leads to the excessive underestimation of the spontaneous polarization (PS) and frequently extinguishes PS. Therefore, we attempt to improve the overall accuracy of DFTs for ferroelectrics by using U in several DFT methods including PBE that overestimates PS and lattice constants. We demonstrate that PBE with U (PBE + U) is in excellent agreement with the experimental properties of BaTiO3 and SrTiO3, with improvements in the estimates of lattice constants, PS, the phonon frequency, the antiferrodistortive angle of 105 K-phase SrTiO3, the bandgap, the strain dependence of V, and hole polarons. When the lattice parameters and PS moderately agree with the experimental data, PBE + U with a single U set can produce both electron and hole polarons. Hence, PBE + U can be a practical substitute of hybrid functionals for perovskite oxide ferroelectrics, except for the estimation of the bandgap. Furthermore, we propose an approach to construct a functional accurately depicting the incipient ferroelectric state of SrTiO3. Additionally, these results suggest that conventional DFT underestimates PS under compressive in-plane strain and predicts the unrealistic deformation of ferroelectrics and that in-plane-strained lattices can mitigate the problems associated with U. [ABSTRACT FROM AUTHOR]

The outstanding catalytic property of cerium oxide (CeO2) strongly depends on the polaron formation due to the oxygen vacancy ( V ̈ O ) defect and Ce4+ to Ce3+ transformation. Temperature plays an important role in the case of polaron generation in CeO2 and highly influences its electrical transport properties. Therefore, a much needed attention is required for detailed understanding of the effect of temperature on polaron formation and oxygen vacancy migration to get an idea about the improvement in the redox property of ceria. In this work, we have probed the generation of polarons in CeO2 thin-film deposited on a silicon (Si) substrate using the resonance photoemission spectroscopy (RPES) study. The RPES data show an increase in polaron density at the substrate–film interface of the thermally annealed film, indicating the formation of an interfacial Ce2O3 layer, which is, indeed, a phase change from the cubic to hexagonal structure. This leads to a modified electronic band structure, which has an impact on the capacitance–voltage (C–V) characteristics. This result nicely correlates the microscopic property of polarons and the macroscopic transport property of ceria. [ABSTRACT FROM AUTHOR]

Layered superatomic semiconductors, whose building blocks are atomically precise molecular clusters, exhibit interesting electronic and vibrational properties. In recent work [Tulyagankhodjaev et al., Science 382, 438 (2023)], transient reflection microscopy revealed quasi-ballistic exciton dynamics in Re6Se8Cl2, which was attributed to the formation of polarons due to coupling with acoustic phonons. Here, we characterize the electronic, excitonic, and phononic properties with periodic density functional theory. We further parameterize a polaron Hamiltonian with nonlocal (Su–Schrieffer–Heeger) coupling to an acoustic phonon to study the polaron ground state binding energy and dispersion relation with variational wavefunctions. We calculate a polaron binding energy of about 10 meV at room temperature, and the maximum group velocity of our polaron dispersion relation is 1.5 km/s, which is similar to the experimentally observed exciton transport velocity. [ABSTRACT FROM AUTHOR]

Layered superatomic semiconductors, whose building blocks are atomically precise molecular clusters, exhibit interesting electronic and vibrational properties. In recent work [Tulyagankhodjaev et al., Science 382, 438 (2023)], transient reflection microscopy revealed quasi-ballistic exciton dynamics in Re6Se8Cl2, which was attributed to the formation of polarons due to coupling with acoustic phonons. Here, we characterize the electronic, excitonic, and phononic properties with periodic density functional theory. We further parameterize a polaron Hamiltonian with nonlocal (Su–Schrieffer–Heeger) coupling to an acoustic phonon to study the polaron ground state binding energy and dispersion relation with variational wavefunctions. We calculate a polaron binding energy of about 10 meV at room temperature, and the maximum group velocity of our polaron dispersion relation is 1.5 km/s, which is similar to the experimentally observed exciton transport velocity. [ABSTRACT FROM AUTHOR]

Recently, LiGa 5 O 8 was claimed to be a p -type dopable ultrawide-bandgap oxide, based on measurements of undoped material. Here, the electronic properties of potential acceptor dopant impurities in LiGa 5 O 8 are calculated using hybrid density functional theory to evaluate their potential for causing p -type conductivity. As with the related compound LiGaO 2 , the heavy oxygen-derived valence bands lead to stable self-trapped holes in LiGa 5 O 8. Acceptor defects and dopants also bind trapped holes (or small polarons), which lead to large acceptor ionization energies. The calculations here indicate that neither native acceptor defects (such as cation vacancies or antisites) nor impurity dopants can give rise to p -type conductivity in LiGa 5 O 8. Optical transitions associated with these defects are also calculated, in order to allow for possible experimental verification of their behavior. [ABSTRACT FROM AUTHOR]

Recently, LiGa 5 O 8 was claimed to be a p -type dopable ultrawide-bandgap oxide, based on measurements of undoped material. Here, the electronic properties of potential acceptor dopant impurities in LiGa 5 O 8 are calculated using hybrid density functional theory to evaluate their potential for causing p -type conductivity. As with the related compound LiGaO 2 , the heavy oxygen-derived valence bands lead to stable self-trapped holes in LiGa 5 O 8. Acceptor defects and dopants also bind trapped holes (or small polarons), which lead to large acceptor ionization energies. The calculations here indicate that neither native acceptor defects (such as cation vacancies or antisites) nor impurity dopants can give rise to p -type conductivity in LiGa 5 O 8. Optical transitions associated with these defects are also calculated, in order to allow for possible experimental verification of their behavior. [ABSTRACT FROM AUTHOR]

Through the use of the piecewise-linearity condition of the total energy, we correct the self-interaction for the study of polarons by constructing nonempirical functionals at the semilocal level of theory. We consider two functionals, the γ DFT and μ DFT functionals, both of which are based on the addition of a weak local potential to the semilocal Hamiltonian to enforce the piecewise-linearity condition. We show that the resulting polaron properties are in good agreement with reference hybrid functional calculations. This supports the use of semilocal functionals for calculating polaron properties. [ABSTRACT FROM AUTHOR]

Quantum memories facilitate the storage and retrieval of quantum information for on-chip and long-distance quantum communications. Thus, they play a critical role in quantum information processing and have diverse applications ranging from aerospace to medical imaging fields. Bulk acoustic wave (BAW) phonons are attractive candidates for quantum memories because of their long lifetimes and high operating frequencies. In this study, we establish a modeling approach to design hybrid magnonic high-overtone bulk acoustic wave resonator (HBAR) structures for high-density, long-lasting quantum memories, and efficient quantum transduction devices. We illustrate the approach by investigating a hybrid magnonic system, consisting of a gadolinium iron garnet (GGG) thick film and a patterned yttrium iron garnet (YIG) thin film. The BAW phonons are excited in GGG thick film via coupling with magnons in the YIG thin film. We present theoretical and numerical analyses of the diffraction-limited BAW phonon lifetimes, modeshapes, and magnon–phonon coupling strengths in YIG/GGG planar and confocal HBAR (CHBAR) structures. We utilize Fourier beam propagation and Hankel transform eigenvalue problem methods and compare the two methods. We discuss strategies to improve the phonon lifetimes in the diffraction-limited regime, since increased lifetimes have direct implications on the storage times of quantum states for quantum memory applications. We find that ultra-high cooperativities and phonon lifetimes on the order of ∼ 10 5 and ∼ 10 milliseconds, respectively, could be achieved using a CHBAR structure with 10 μ m YIG lateral area. Additionally, high integration density of on-chip memory or transduction centers is naturally desired for high-density memory or transduction devices. The proposed CHBAR structure will offer more than 100-fold improvement of integration density relative to a recently demonstrated YIG/GGG device. Our results will have direct applicability for devices operating in the cryogenic or milliKelvin regimes. For example, our study will inform the design of HBAR devices that could couple with superconducting qubits for promising quantum information platforms. [ABSTRACT FROM AUTHOR]

Magnetic semiconducting materials offer tremendous prospects for spin electronics but is challenging to achieve room-temperature ferromagnetism with unambiguous origin. Herein, a non-stoichiometry strategy is proposed to induce tunable magnetization in MoSe2−x nanoflowers via vacancy-controlled 2H–1T phase transition. The resultant MoSe2−x exhibits robust room-temperature ferromagnetism with significant positive correlation to the content of 1T phase and 2H–1T interfaces. Significant magnetic hysteresis and Curie transition above room temperature have been achieved, confirming the ferromagnetic feature of MoSe2−x. To examine the origin of ferromagnetism, formation energy and spin-polarized calculations have been conducted, indicating that the Se vacancy is beneficial for the formation of the 1T phase and interfacial spin polarization. Localized magnetic moments induced at the 2H–1T interfaces exhibit enhanced magnetism as compared to the net moments from the 1T orbital splitting, giving rise to strong coupling bound magnetic polarons. This work not only advances the understanding on the origin of magnetism in magnetic semiconductors, but also provides an effective route to generate ferromagnetism by defect and/or interface engineering that could be applied to multiferroics, spintronics, and valleytronics. [ABSTRACT FROM AUTHOR]

Understanding and modulating the spin-pair correlation of conjugated polymer materials in π-conjugated polymer light-emitting devices (PLEDs) plays a crucial role in the development of their applications. We investigated the relationships between the internal hyperfine interactions (HFIs), triplet–triplet annihilation (TTA), and triplet–charge annihilation (TCA) spin evolution processes in π-conjugated PLED. Research has shown that in a unipolar π-conjugated PLED, the "M" shaped ultra-small magnetic field effect is due to the HFI between hole polarons and the spin-mixing process of charge carriers. Under high magnetic fields (15 mT<|B|<350 mT), the TCA process dominates the negative magneto-conductance (MC), and its intensity and sign are not controlled by temperature. In polar π-conjugated PLED, excess carriers can provide conditions for the generation of TCA. Moreover, π-conjugated polymers (emission layers) have relatively strong electron–phonon coupling, which can capture triplet excitons into adjacent organic layers to obtain higher triplet exciton concentrations, resulting in the TTA process. Under low-temperature conditions, excess carriers induce the magneto-electroluminescence (MEL) effect to undergo TTA and form P-type delayed fluorescence. This study can provide a new mechanism explanation for the HFI in PLED devices and a new approach for the effective utilization of triplets. [ABSTRACT FROM AUTHOR]

Al x Ga 1 − x N/GaN high-electron-mobility transistor (HEMT) structures are key components in electronic devices operating at gigahertz or higher frequencies. In order to optimize such HEMT structures, understanding their electronic response at high frequencies and room temperature is required. Here, we present a study of the room temperature free charge carrier properties of the two-dimensional electron gas (2DEG) in HEMT structures with varying Al content in the Al x Ga 1 − x N barrier layers between x = 0.07 and x = 0.42. We discuss and compare 2DEG sheet density, mobility, effective mass, sheet resistance, and scattering times, which are determined by theoretical calculations, contactless Hall effect, capacitance-voltage, Eddy current, and cavity-enhanced terahertz optical Hall effect (THz-OHE) measurements using a low-field permanent magnet (0.6 T). From our THz-OHE results, we observe that the measured mobility reduction from x = 0.13 to x = 0.42 is driven by the decrease in 2DEG scattering time, and not the change in effective mass. For x < 0.42 , the 2DEG effective mass is found to be larger than for electrons in bulk GaN, which in turn, contributes to a decrease in the principally achievable mobility. From our theoretical calculations, we find that values close to 0.3 m 0 can be explained by the combined effects of conduction band nonparabolicity, polarons, and hybridization of the electron wavefunction through penetration into the barrier layer. [ABSTRACT FROM AUTHOR]

Epitaxial Mn-doped indium tin oxide (ITO) films were deposited on single-crystal yttria stabilized zirconia (YSZ) substrates with (111), (110), and (100) crystal plane orientations using RF magnetron sputtering. The epitaxial relationship between the Mn-doped ITO films and the YSZ substrates was studied using x-ray diffraction (XRD) patterns in the ω–2θ scan mode and XRD pole figures. The Mn-doped ITO films on the YSZ(111) and YSZ(110) substrates exhibited a higher degree of crystallinity than the film on the YSZ(100) substrate as per the x-ray rocking curves. Fluctuations in the crystalline alignment were found to significantly influence the electrical properties of Mn-doped ITO films. Ferromagnetic hysteresis loops were observed at room temperature for all the epitaxial Mn-doped ITO films, irrespective of their crystallographic orientation. The magnetic properties of the epitaxial Mn-doped ITO films suggest that a combination of delocalized charge carrier-mediated interaction and bound magnetic polaron-driven interaction is required to explain the origin of ferromagnetism in these films. The Mn-doped ITO film on the YSZ(111) substrate exhibited the most desirable characteristics in terms of crystallinity, surface smoothness, electrical conductivity, and magnetic properties. [ABSTRACT FROM AUTHOR]

Numerically "exact" methods addressing the dynamics of coupled electron–phonon systems have been intensively developed. Nevertheless, the corresponding results for the electron mobility μdc are scarce, even for the one-dimensional (1d) Holstein model. Building on our recent progress on single-particle properties, here we develop the momentum-space hierarchical equations of motion (HEOM) method to evaluate real-time two-particle correlation functions of the 1d Holstein model at a finite temperature. We compute numerically "exact" dynamics of the current–current correlation function up to real times sufficiently long to capture the electron's diffusive motion and provide reliable results for μdc in a wide range of model parameters. In contrast to the smooth ballistic-to-diffusive crossover in the weak-coupling regime, we observe a temporally limited slow-down of the electron on intermediate time scales already in the intermediate-coupling regime, which translates to a finite-frequency peak in the optical response. Our momentum-space formulation lowers the numerical effort with respect to existing HEOM-method implementations, while we remove the numerical instabilities inherent to the undamped-mode HEOM by devising an appropriate hierarchy closing scheme. Still, our HEOM remains unstable at too low temperatures, for too strong electron–phonon coupling, and for too fast phonons. [ABSTRACT FROM AUTHOR]

We develop an accurate and numerically efficient non-adiabatic path-integral approach to simulate the non-linear spectroscopy of exciton–polariton systems. This approach is based on the partial linearized density matrix approach to model the exciton dynamics with explicit propagation of the phonon bath environment, combined with a stochastic Lindblad dynamics approach to model the cavity loss dynamics. Through simulating both linear and polariton two-dimensional electronic spectra, we systematically investigate how light–matter coupling strength and cavity loss rate influence the optical response signal. Our results confirm the polaron decoupling effect, which is the reduced exciton–phonon coupling among polariton states due to the strong light–matter interactions. We further demonstrate that the polariton coherence time can be significantly prolonged compared to the electronic coherence outside the cavity. [ABSTRACT FROM AUTHOR]

Ferrite compounds have gained scientific attention for their multifunctional attributes. This investigation explores the structural, optical, dielectric and conductivity properties of polycrystalline γ-Fe 2 WO 6 synthesized by the solid state route. The X-ray diffraction confirmed the orthorhombic structure and single-phase formation, while the electron microscopy showed uniform distribution of dense micrometer-sized grains in γ-Fe 2 WO 6. The FTIR spectroscopy analysis validated the presence of active stretching and bending modes, signifying oxygen anion vibration at both Fe and W sites. The simultaneous presence of Fe2+ and Fe3+ ions in the matrix, as confirmed by X-ray photoelectron spectroscopy (XPS), results in an augmented optical energy band gap and contributes to dielectric permittivity due to the charge carrier hopping mechanism between the trap sites. The compound manifests semiconductor attributes, evident in its indirect optical band gap measuring 1.7 eV. It is observed that the compound has effectively degraded the Methylene Blue (MB) under the visible light within 40 min with a degradation efficiency up to 63 %. The material's electrical conductivity, follows the Jonscher's power law, signifies its semiconductor nature and adheres to the Small Polaron tunneling model for charge conduction between neighboring sites. The impedance (Z′) curves exhibit dielectric relaxation (≤ 10 kHz) with a similar activation energy to the dc conductivity study. The activation energy, determined from both the impedance and conductivity analyses, indicates a connection with the migration of oxygen vacancies within the material. Our observation reveals the presence of oxygen vacancies, which possibly act as in-gap electron traps, enhancing the correlated optical and ac conductivity properties, making it an appealing material for diverse multifunctional applications. [ABSTRACT FROM AUTHOR]

Determining the electronic levels associated with polarons, the fundamental charge carriers in organic semiconductors, is key to understanding the charge transport properties of these materials. Recent findings challenge the traditional view of these electronic levels by highlighting the importance of intra‐molecular Coulomb interactions in polarons. Experimental evidence was previously presented for a revised model of the negative polaron in the case of the polymer semiconductor poly(NDI2OD‐T2); there, the addition of an excess electron was seen to lead to the emergence of a singly occupied state within the energy gap of the undoped material and an unoccupied state above the edge of the conduction states. Here, focus is on a small‐molecule semiconductor, C60, and spectral evidence is provided of a similar picture for the new states appearing upon polaron formation. Specifically, direct and inverse photoemission spectroscopy is used to investigate the density of states in C60 films n‐doped with two dimeric dopants. The Coulomb interaction energy (Hubbard U) of the C60 anion is experimentally determined to be ≈1.1 eV, a value that aligns closely with theoretical predictions. [ABSTRACT FROM AUTHOR]

Photocatalysis and photoelectrocatalysis are promising ways in the utilization of solar energy. To address the low efficiency of photocatalysts and photoelectrodes, in‐depth understanding of their catalytic mechanism is in urgent need. Recently, polaron is considered as an influential factor in catalysis, which brings researchers a new approach to modify photocatalysts and photoelectrodes. In this review, brief introduction of polaron is given first, followed by which models and recent experimentally observations of polarons are reviewed. Studies about roles of polarons in photocatalysis and photoelectrocatalysis are listed in order to provide some inspiration in exploring the mechanism and improving the efficiency of photocatalysis and photoelectrocatalysis. [ABSTRACT FROM AUTHOR]

Organic mixed ionic‐electronic conductors (OMIECs) have emerged as promising materials for a wide range of next‐generation technologies, including bioelectronics and neuromorphic computing. The performance of these materials depends on the transport of ions through the polycrystalline polymer matrix as well as how the distribution of ions and polarons in crystalline and amorphous regions impacts electronic transport. However, it is often challenging to distinguish whether ions enter crystalline or amorphous regions. In this work, steady‐state and time‐resolved photoluminescence (PL) spectroelectrochemistry is used to probe initial ion insertion in crystalline and amorphous regions of the OMIEC material poly(3‐[2‐[2‐(2‐methoxyethoxy)ethoxy]ethyl]thiophene ‐2,5‐diyl) (P3MEEET) as a function of applied voltage. It is found that PL spectroelectrochemistry reports on the initial stages of electrochemical doping through the quenching of PL emission. By distinguishing between amorphous and crystalline contributions to the PL spectrum, ion insertion in crystalline and amorphous regions as a function of voltage is tracked. It is found that PL spectroelectrochemistry is much more sensitive to the initial injection of ions than complementary methods, highlighting its potential as a sensitive tool for interrogating ion injection in OMIECs. [ABSTRACT FROM AUTHOR]

Although exciplex hosts have been used to enhance the operational lifetime of blue phosphorescent organic light‐emitting diodes, their detailed design rule has not been established because of their unresolved degradation. In this work, the underlying mechanisms involved in device degradation are investigated, focusing on the tailor‐tuning effect of the exciplex host to maximize the device's lifetime with a given phosphorescent dopant. Analysis of trap dynamics shows that the stability improvement caused by adding an electron‐donating unit to the N‐type host does not originate from the stable positive polaron state. It is found that the exciplex host modified with minor substituents opens extra pathways for polaron transport and exciton generation rather than chemical stability, resulting in the spatial dispersion of polarons and excitons. The dispersion of excitons and polarons, in turn, enhances the recombination coefficient and suppresses exciton–exciton and exciton–polaron bimolecular interactions, enabling further improved device stability. With comprehensive analysis, a perspective on the role of the host in the degradation mechanism is presented. [ABSTRACT FROM AUTHOR]

Strongly correlated manganites can be considered as model systems for the study of photovoltaic harvesting of hot polarons that can be excited from the electronically ordered ground state. In order to gain basic understanding of hot polaron harvesting, the deviations of the photovoltaic response of a heterojunction with polaronic absorber from a conventional semiconductor are analyzed. Specifically, the spectral and photon power density dependence of the open circuit voltage Uoc and the short circuit current density Jsc in heterojunctions consisting of orbital ordered Pr1‐xCaxMnO3 (x = 0.1, PCMO) thin films epitaxially grown on single crystalline (100) SrTiO3 (STO) and Nb‐doped (100) SrTiO3 (STNO) substrates are investigated. The observed behavior is fundamentally different from conventional solar cells, in which Uoc is limited by fast carrier relaxation to the band edges. Whereas the spectral and photon power dependence of Uoc of conventional semiconductor junctions is well described by the Shockley‐Queisser (SQ) theory, the hot polaron junctions surprisingly show a scaling law behavior of Uoc. Such scaling laws otherwise apply to equilibrium order parameters in second‐order phase transitions. It is concluded that its physical origin is the unique dependence of the quasi‐Fermi level splitting on temperature, photon energy, and power density in a hot polaron system. [ABSTRACT FROM AUTHOR]

Layered ternary type‐II Weyl semimetals demonstrate promising applications in high‐performance and broadband optoelectronics, therefore it is crucial to gain insights into their photocarriers’ dynamics. In this work, the probing polarization dependence of non‐equilibrium dynamics in NbIrTe4 is investigated by using transient reflectivity spectroscopy. Following photoexcitation at 3.18 eV, the dynamical response of 1.59 eV probe pulse exhibits a strong dependence on probe polarization. The relaxation comprises two components: a rapid recovery of ≈0.6 ps attributed to the electron–phonon scattering, and an anomalous slow recovery spanning hundreds of picoseconds attributed to the photoinduced quasi‐particle. The polarization dependence of rapid relaxation time τ is indicative of the in‐plane anisotropy of electron–phonon coupling in NbIrTe4. The slow relaxation modulated by a latest reported 16 cm−1 coherent phonon also shows strong probing polarization dependence, further revealing the anisotropic nature of electron–phonon coupling and the possibility of anisotropic lattice distortion, as well as photoinduced polaron, under ultrafast photoexcitation in NbIrTe4. The dynamical anisotropy in NbIrTe4 has provided valuable guidance for the application of NbIrTe4 in polarization‐sensitive nonlinear optics or optoelectronic devices and offers insights into the unique carrier transport as well as phonon transport properties of this newly established topological material. [ABSTRACT FROM AUTHOR]

The study of polaron dynamics in complex materials has garnered significant attention owing to its implications for various technological applications, including catalysis, solid‐state devices, and energy storage. This paper investigates the photo‐excited electron and hole polaron dynamics in cerium dioxide (CeO2) using time‐resolved X‐ray absorption spectroscopy, with an emphasis on the nano‐size effect. Additionally, density functional theory and multiplet calculations have been utilized to reveal the photo‐excited polaron dynamics in CeO2 single crystal (SC) and nanocrystal (NC). The electron polaron is observed to decay into a deep trap site with a short duration of ≈5 ps, while electrons in the traps stay for more than 1400 ps. The most significant observation is the behavior of holes in NC, which tends to stay longer (≈150 ps) compared to SC (<10 ps) suggesting hole existence more at the surface than at bulk. The fast dissociation of the electron polarons the prolonged lifetime of the electrons above the Fermi level and the enhanced hole lifetime at the surface are proposed to be among the various factors that influence the high reactivity of CeO2. [ABSTRACT FROM AUTHOR]

The atomistic structure and point-defect thermodynamics of the model Σ 5 (310) [ 001 ] grain boundary in CeO2 were explored with atomistic simulations. An interface with a double-diamond-shaped structural repeat unit was found to have the lowest energy. Segregation energies were calculated for oxygen vacancies, electron polarons, gadolinium and scandium acceptor cations, and tantalum donor cations. These energies deviate strongly from their bulk values over the same length scale, thus indicating a structural grain-boundary width of approximately 1.5 nm. However, an analysis revealed no unambiguous correlation between segregation energies and local structural descriptors, such as interatomic distance or coordination number. From the segregation energies, the grain-boundary space-charge potential in Gouy–Chapman and restricted-equilibrium regimes was calculated as a function of temperature for dilute solutions of (i) oxygen vacancies and acceptor cations and (ii) electron polarons and donor cations. For the latter, the space-charge potential is predicted to change from negative to positive in the restricted-equilibrium regime. For the former, the calculation of the space-charge potential from atomistic segregation energies is shown to require the inclusion of the segregation energies for acceptor cations. Nevertheless, the space-charge potential in the restricted-equilibrium regime can be described well with an empirical model employing a single effective oxygen-vacancy segregation energy. [ABSTRACT FROM AUTHOR]

AC conductivity and dielectric relaxation of MoO3 doped V2O5–ZnO–CuO glass-nanocomposites have been studied in a wide temperature and frequency ranges. Electron microscopic studies reveal that Cu3O8V2 and Cu3Mo2O9 nanophases (for higher MoO3 content) have been developed, which are expected to form various defect states. Owing to formation of such nanophases, different values of maximum barrier height have been developed, which are supposed to play vital roles in the conduction process. Electric modulus formalism has been conceived as it can exclude the electrode polarization effect at low frequency regime and suggest the transition from long-range mobility to short-range mobility assembly of polarons. Correlated barrier hopping model and its modified version have been found to be most appropriate theoretical models to explore the conduction process. It is also noteworthy that relaxation times are found to increase with higher MoO3 content, which may indicate about the slow movement of charge carriers. The nature of variation of Kohlraush Williams Watts parameters can be considered as a tool to reveal the reason for shifting of relaxation process from Debye to Non-Debye type up to a limit with more and more incorporation of MoO3 content into the previous materials. By crossing the limiting value of composition (0.08 mol% of MoO3), it becomes non-Debye type at a very slow rate. Lower values of dielectric constant at high frequencies are expected to be important for their applications in photonics and opto-electronics. Scaling method of electric modulus spectra indicates that the dielectric relaxation process in the present system leads to a common relaxation process at various temperatures, but it is strongly dependent on compositions. [ABSTRACT FROM AUTHOR]

Elucidating the high-temperature behavior of rock-forming minerals such as amphiboles (AB2C5 T8O22W2) is critical for the understanding of large-scale geological processes in the lithosphere and, in particular, the development of high conductivity in the Earth's interior. Recently, we have shown that at elevated temperatures, CFe-bearing amphiboles with a vacant A site develop two types of charge carriers: (1) small polarons and (2) delocalized H+ ions. To elucidate the effect of A-site cations on the formation and stability of charge carriers within the amphibole structure, here we analyzed synthetic potassic-ferro-richterite as a model Fe-rich amphibole with a fully occupied A site via in situ temperature-dependent Raman spectroscopy. We further compare the results from in situ time-dependent Raman-scattering experiments on pre-heated and rapidly quenched potassic-ferro-richterite and riebeckite as a model Fe-rich amphibole with a vacant A site. We show that the presence of A-site cations (1) reduces the activation temperature of mobile polarons and delocalized H+ cations; (2) decreases the magnitude of the polaron dipole moment; (3) slows down the process of re-localization of electrons on cooling; and (4) makes the electrons inert to rapid change in external conditions, supporting the persistence of a metastable state of pre-activated delocalized electrons even at room temperature. Our results have important geological implications demonstrating that the A-site cations may control the depth of development of high conductivity in subducted amphibole-bearing rocks. Moreover, from the viewpoint of mineral-inspired materials science, our results suggest that the amphibole-structure type has great potential for designing functional materials with tunable anisotropic-conductivity properties. [ABSTRACT FROM AUTHOR]

This work provides new insights into the nature of the polaronic transport in xV2O5–(100−x)P2O5, 41 ≤ x ≤ 89 mol% glasses from analysis of their conductivity over a wide range of frequencies and temperatures, and correlation of the electrical parameters to the structural models of these materials. The results show that the linear increase in direct current (DC) conductivity with the increase in V2O5 could be related to the formation of a vanadate subnetwork, which is characterized by a length distribution of V–O bonds and variations in linkages between different vanadate units. Such a structurally complex network offers multiple conduction pathways which are favorable for polaron hopping. The Summerfield scaling of conductivity spectra reveals a temperature‐invariant mechanism of polaron transport for all glasses and the same local structural environment of polarons at higher V2O5 contents due to the same ratio of vanadate units present in the network. Also, this study highlights the similarities and differences in the nature of the polaronic transport of vanadate–phosphate glasses and other polaronically conducting phosphate glasses containing WO3, MoO3, and Fe2O3, and pins down a pivotal role of the glass structure in electrical processes in these materials. [ABSTRACT FROM AUTHOR]

Lanthanum-doped barium stannate (La-doped BaSnO3 or LBSO) has attracted the attention of researchers and engineers because of its wide range of potential applications in electronic and optoelectronic devices. This is due to a combination of its exceptional room temperature (RT) mobility of 320 cm2 V−1 s−1 and high visible range transparency. However, epitaxial LBSO films made using strategic deposition techniques such as molecular beam epitaxy, pulsed laser deposition, and magnetron sputtering show comparatively low RT mobilities, between 24 and 183 cm2 V−1 s−1, and an accurate description of these RT mobilities is still sought. Herein, we provide the underlying scattering mechanisms related to longitudinal optical (LO) phonons, threading dislocation, and ionized donor defects to elucidate the RT mobilities in LBSO epitaxial films. It was found that the total mobility estimated using Matthiessen's rule provided strong quantitative agreement with experimental results. The large polaron mobility based on LO phonon scattering dominated the whole spectrum of electron concentrations in this system. It was an upper bound mobility, i.e., the mobility limit attained at 320 cm2 V−1 s−1. The calculated mobility associated with LO phonon and threading dislocation scatterings adequately verified the experimental results between 150 and 183 cm2 V−1 s−1. The predicted results for all three scattering types were predominant in experimental data at less than 150 cm2 V−1 s−1. These investigations deepen our understanding of mechanisms governing the charge transport scattering in epitaxial LBSO films and pave the way for the development of novel semiconductor thin films for use in electronic and optoelectronic devices. [ABSTRACT FROM AUTHOR]

First-principles density-functional theory calculations were performed to reveal the effect of surface polarization and structural deformation on the formation and stabilization of the polaron in two-dimensional Ruddlesden–Popper perovskites. Our results revealed that the orientational distribution of organic cations induces surface polarization. The surface dipole moment can be well featured by the c axis distances between N and the nearest I atoms. Structural deformation and surface dipole moments result in separate real-space distributions of hole and electron polarons. Our results also reveal that the structural deformation of the [PbI6] sublattices and surface polarization are closely related to the reorientation of organic cations and can be effectively modulated by it. This reorientation significantly impacts the stabilization of polarons. Our understandings provide insight into the nature of polarons in two-dimensional Ruddlesden–Popper perovskites and general guidance for the proper selection of organic cations in two-dimensional perovskites for suitable applications in photovoltaic and optoelectronic devices. [ABSTRACT FROM AUTHOR]

In the present communication, newly developed glassy electrolytes, Na2O–ZnO–CdO, have been considered to discuss their electrical transport behavior at ambient temperature. The AC conductivity and relaxation behavior of them have been studied in the light of Almond-West formalism. The electrical conductivity (mixed conduction) is found to be a function of frequency as well as temperature. In the low-frequency range, it shows a flat conductivity owing to the diffusional motion of Na+ ions, whereas at high frequency, the conductivity shows dispersion. The DC conductivity (σ dc ) and hopping frequency have been computed from the best fitted plots of experimental data. The AC conductivity at different concentrations and a constant temperature has been reported. The variation in the conductivity data with reciprocal temperatures indicates the dynamical behavior of charge carriers via hopping conduction in sodium oxide glassy systems. Mixed conduction in the present system may be dominated by polaron hopping in the samples with a lower Na2O content with a percolation type of motion of the electron/polaron. On the other hand, three-dimensional Na+ motion is the dominating charge carrier for the samples with a higher Na2O content. A negligible small difference in pathways in the I–V characteristics in both the directions should make the present system a promising candidate for the new generation battery electrolyte. [ABSTRACT FROM AUTHOR]

An ab-initio computational methodology for interrogating the phonon contribution to polaron formation in real materials is developed that can be directly compared to experiment. Using LiF as an example, we show that the recent ab-initio theory of Sio et al.1 makes predictions of the momentum- and branch dependent phonon amplitudes in polaron quasiparticles that are testable using ultrafast electron diffuse scattering (UEDS) and related techniques. The large electron polaron in LiF has UEDS signatures that are qualitatively similar to those expected from a simple isotropic strain field model, but the small hole polaron exhibits a profoundly anisotropic UEDS pattern that is in poor agreement with an isotropic strain field. We also show that these polaron diffuse scattering signatures are directly emblematic of the underlying polaron wavefunction. The combination of new time and momentum resolved experimental probes of nonequilibrium phonons with novel computational methods promises to complement the qualitative results obtained via model Hamiltonians with a first principles, material-specific quantitative understanding of polarons and their properties. [ABSTRACT FROM AUTHOR]

This work investigates the AC conductivity, impedance spectroscopy, and modulus formulation of varied compositions of glass samples within the modified borovanadate glassy system, synthesized using the melt-quenching technique. Up to 10 mol% of BaO, the AC conductivity shows a rising trend as BaO content rises; however, for x = 15&20 mol%, there is a drop. The Almond West model fits the experimental data of ac conductivity and parameters such as crossover frequency, frequency exponent (s), and direct current conductivity are retrieved. All samples feature a CBH conduction mechanism at varying frequencies, except for VBa1, which has a small polaron quantum mechanical mechanism. There is good agreement in the activation energy derived from conductivity (0.565–0.742 eV), electric modulus (0.526–0.616 eV), and impedance research (0.530–0.743 eV). Dielectric studies reveal non-Debye-type behavior. According to impedance formalism, electric conduction occurs through Ba2+ ions and electron/polarons. This characteristic renders the glasses well-suited for energy storage devices. [ABSTRACT FROM AUTHOR]

The study of powder X-ray diffraction of La 2 Ni(Mn 0. 5 Ti 0.5)O 6 (0.5LNMT) confirms a multi-phasic composition. The monoclinic P 2 1 / n phase content dominates. Occurrence of minor rhombohedral R 3 ‾ c phase and precipitates of MnO 2 and La 2 MnO 4 were detected. The morphology was analyzed using a SEM test and ceramics showed a porous structure and variation in the grain size below 4 μm. Dielectric permittivity of marked magnitude varies from ∼30 to ∼100 000 when temperature increases. Dielectric loss coefficient frequency dependence exhibits well-defined dielectric relaxation peaks, which were found to obey the Arrhenius law with the activation energy of 0.29 eV, below the presumed phase transition. Two sets of relaxation peaks in the imaginary part of electric modulus spectra relate to relaxations of different activation energies of 0.28 eV and 0.38 eV. An optical gap magnitude of 0.8 eV was determined from the diffuse reflectance spectrum in the Vis-NIR range. It compares with the band gap estimated from the X-ray photoelectron spectroscopy test. We also compare the influence of doping ions on the crystal lattice of the surface and the bulk ceramics. Electrical conductivity relaxation processes were attributed to the electron hopping mechanism between multi-valence Mnk+ and Nin+ ions' states, which were determined from XPS analysis. The dc resistivity shows thermally generated dependence. Activation energy E dc magnitude varies between 0.27 and 0.37 eV which indicates the occurrence of defects and structural disorder. Such disorder correlates to the variable range hopping of small polarons involved in electrical conductivity. The density of states near Fermi energy was estimated N (E F) = 2.1 × 1025 eV−1 m−3. The 0.5LNMT application prospects were discussed. [ABSTRACT FROM AUTHOR]

The different structures and behaviors of UO2+x observed in crystallographic and local structure measurements were examined by extended X-ray absorption fine structure (EXAFS) measurements of pristine UO2.0, p+ and He2+ irradiated UO2.0, and, at multiple temperatures, bulk U4O9 and U3O7 and thin film U4O9-δ on an epitaxial substrate. The disorder caused by irradiation is mostly limited to increased widths of the existing U-O/U pair distributions, with any new neighbor shells being minor. As has been previously reported, the disorder caused by oxidative addition to U4O9 and U3O7 is much more extensive, resulting in multisite U-O distributions and greater reduction of the U-U amplitude with different distributions in bulk and thin-film U4O9. This includes the significant spectral feature near R = 1.2 Å for all U4O9 and U3O7 samples fit with a U-oxo type moiety with a U-O distance around 1.7 Å. In addition to indicating that these anomalies only occur in mixed valence materials, this work confirms the continuous rearrangement of the U-O distributions from 10 to 250 K. Although these variations of the structure are not observed in crystallography, their prominence in the EXAFS indicates that the dynamic structure underlying these effects is an essential factor of these materials. [ABSTRACT FROM AUTHOR]

Charge transfer (CT) crystals exhibit unique electronic and magnetic properties with interesting applications. We present a rational and easy guide which allows to foresee the effective charge transfer co‐crystal production and that is based on the comparison of the frontier molecular orbital (MO) energies of a donor and acceptor couple. For the sake of comparison, theoretical calculations have been carried out by using the cheap and fast PM6 semiempirical Hamiltonian and pure HF/cc‐pVTZ level of the theory. The results are then compared with experimental results obtained both by chemical (bromine and iodine were used as the acceptor) and electrochemical doping (exploiting an original experimental set‐up by this laboratory: the electrochemical transistor). Infra‐red vibrational experimental results and theoretically calculated spectra are compared to assess both the effective donor‐acceptor (D/A) charge‐transfer and transport mechanism (giant IRAV polaron signature). XPS spectra have been collected (carbon (1 s) and iodine (3d5/2)) signals, yielding further evidence of the effective formation of the CT anthracene:iodine complex. [ABSTRACT FROM AUTHOR]

Polarons, which arise from the intricate interplay between excess electrons and/or holes and lattice vibrations (phonons), represent quasiparticles pivotal to the electronic behavior of materials. This review reaffirms the established classification of small and large polarons, emphasizing its relevance in the context of recent advances in understanding lead halide perovskites' behavior. The distinct characteristics of large and small polarons stem from the electron–phonon interaction range, which exerts a profound influence on materials' characteristics and functionalities. Concurrently, lead halides have emerged with exceptional opto‐electronic properties, featuring prolonged carrier lifetimes, low recombination rates, high defect tolerance, and moderate charge carrier mobilities; these characteristics make them a compelling contender for integration of optoelectronic devices. In this review, the formation of both small and large polarons within the lattice of lead halide perovskites, elucidating their role in protecting photogenerated charge carriers from recombination processes, is discussed. As optoelectronic devices continue to advance, this review underscores the importance of unraveling polaron dynamics to pave the way for innovative strategies for enhancing the performance of next‐generation photovoltaic technologies. Future research should explore novel polaronic effects using advanced computational and experimental techniques, enhancing our understanding and unlocking new applications in materials science and device engineering. [ABSTRACT FROM AUTHOR]

Recent years have witnessed a surge of interest in tuning the optical properties of organic semiconductors for diverse applications. However, achieving control over the optical bandgap in the second near-infrared (NIR-II) window has remained a major challenge. To address this, here we report a polaron engineering strategy that introduces diverse defects into carbon quantum dots (CQDs). These defects induce lattice distortions resulting in the formation of polarons, which can absorb the near-field scattered light. Furthermore, the formed polarons in N-related vacancies can generate thermal energy through the coupling of lattice vibrations, while the portion associated with O-related defects can return to the ground state in the form of NIR-II fluorescence. On the basis of this optical absorption model, these CQDs have been successfully applied to NIR-II fluorescence imaging and photothermal therapy. This discovery could open a promising route for the polarons of organic semiconductor materials as NIR-II absorbers in nanomedical applications. [ABSTRACT FROM AUTHOR]

Terahertz (THz) electromagnetic interference (EMI) shielding materials is crucial for ensuring THz electromagnetic protection and information confidentiality technology. Here, it is demonstrated that high electrical conductivity and strong absorption of THz electromagnetic radiation by type‐II Dirac semimetal PdTe2 film make it a promising material for EMI shielding. Compared to MXene film, a commonly used metallic 2D material, the PdTe2 film demonstrates a remarkable 40.36% increase in average EMI shielding efficiency per unit thickness within a broadband THz frequency range. Furthermore, it is demonstrated that a photoinduced long life‐time THz transparency in Dirac semimetal PdTe2 films is attributed to the formation of small polarons due to the strong electron‐phonon coupling. A 15 nm‐thick PdTe2 film exhibits a photoinduced change of EMI SE of 1.1 dB, a value exceeding three times that measured on MXene film with a similar pump fluence. This work provides insights into the fundamental photocarrier properties in type‐II Dirac semimetals that are essential for designing advanced THz optoelectronic devices. [ABSTRACT FROM AUTHOR]

Efficiently converting solar energy into chemical energy remains a formidable challenge in artificial photosynthetic systems. To date, rarely has an artificial photosynthetic system operating in the open air surpassed the highest solar-to-biomass conversion efficiency (1%) observed in plants. In this study, we present a three-dimension polymeric photocatalyst achieving a solar-to-H2O2 conversion efficiency of 3.6% under ambient conditions, including real water, open air, and room temperature. The impressive performance is attributed to the efficient storage of electrons inside materials via expeditious intramolecular charge transfer, and the fast extraction of the stored electrons by O2 that can diffuse into the internal pores of the self-supporting three-dimensional material. This construction strategy suppresses the interlayer transfer of excitons, polarizers and carriers, effectively increases the utilization of internal excitons to 82%. This breakthrough provides a perspective to substantially enhance photocatalytic performance and bear substantial implications for sustainable energy generation and environmental remediation. Migration of internal excitons, polarons, and free charges often results in recombination. Here, the authors develop a photocatalyst in which excitons, polarons, and charges can be efficiently utilized without interlayer transport, achieving a solar-to-chemical conversion efficiency of 3.6% at ambient conditions. [ABSTRACT FROM AUTHOR]

Entropy‐stabilized oxide (ESO) research has primarily focused on discovering unprecedented structures, chemistries, and properties in the single‐phase state. However, few studies discuss the impacts of entropy stabilization and secondary phases on functionality and in particular, electrical conductivity. To address this gap, electrical transport mechanisms in the canonical ESO rocksalt (Co,Cu,Mg,Ni,Zn)O are assessed as a function of secondary phase content. When single‐phase, the oxide conducts electrons via Cu+/Cu2+ small polarons. After 2 h of heat treatment, Cu‐rich tenorite secondary phases form at some grain boundaries (GBs), enhancing grain interior electronic conductivity by tuning defect chemistry toward higher Cu+ carrier concentrations. 24 h of heat treatment yields Cu‐rich tenorite at all GBs, followed by the formation of anisotropic Cu‐rich tenorite and equiaxed Co‐rich spinel secondary phases in grains, further enhancing grain interior electronic conductivity but slowing electronic transport across the tenorite‐rich GBs. Across all samples, the total electrical conductivity increases (and decreases reversibly) by four orders of magnitude with heat‐treatment‐induced phase transformation by tuning the grains' defect chemistry toward higher carrier concentration and lower migration activation energy. This work demonstrates the potential to selectively grow secondary phases in ESO grains and at GBs, thereby tuning the electrical properties using microstructure design, nanoscale engineering, and heat treatment, paving the way to develop many novel materials. [ABSTRACT FROM AUTHOR]

Conjugated polymers (CPs) play a central role in electronic applications due to their easily tuned electronic and ionic conductivities via chemical or electrochemical doping. Although doping improves charge conduction by introducing high densities of carriers into the CP, the accompanying structural changes and their impact on carrier mobility remain elusive. Methods capable of probing carrier distributions and their dependence on polymer morphology are needed to better understand how to improve conductivity. Here, a transient absorption (TA) spectroscopy approach is demonstrated, capable of directly probing mobile and trapped carriers in doped CPs and that is also sensitive to polymer nanostructure by using a model polythiophene system with tuned crystallinity. Exciting polarons in the polymer films produces distinct photoinduced absorption signals in the near‐infrared spectrum that decay during the picosecond timescale in the form of biphasic, stretched exponential kinetics, which reflect a distribution of mobile (free) and trapped polarons. The kinetic analysis provides evidence for mobile polarons irrespective of polymer film crystallinity, whereas polarons located in impure amorphous phases with reduced chain ordering exist within a deeper distribution of trap states. Altogether, these observations suggest a stronger correlation of carrier trapping with local chain ordering (planarity or aggregation) rather than polymer crystallinity. [ABSTRACT FROM AUTHOR]

Magneto-optical measurements are fundamental research tools that allow for studying the hitherto unexplored optical transitions and the related applications of topological two-dimensional (2D) transition metal dichalcogenides (TMDs). A theoretical model is developed for the first-order magneto-resonant Raman scattering in a monolayer of TMD. A significant number of avoided crossing points involving optical phonons in the magneto-polaron (MP) spectrum, a superposition of the electron and hole states in the excitation branches, and their manifestations in optical transitions at various light scattering configurations are unique features for these 2D structures. The Raman intensity reveals three resonant splittings of double avoided-crossing levels. The three excitation branches are present in the MP spectrum provoked by the coupling of the Landau levels in the conduction and valence bands via an out-of-plane A 1 -optical phonon mode. The energy gaps at the anticrossing points in the MP scattering spectrum are revealed as a function of the electron and hole optical deformation potential constants. The resonant MP Raman scattering efficiency profile allows for quantifying the relative contribution of the conduction and valence bands in the formation of MPs. The results obtained are a guideline for controlling MP effects on the magneto-optical properties of TMD semiconductors, which open pathways to novel optoelectronic devices based on 2D TMDs. [ABSTRACT FROM AUTHOR]

In this study, low temperature electrical conductivity of pristine polyaniline and polyaniline/activated charcoal nanocomposites with four different loading concentrations of activated charcoal (2, 4, 6, and 8 wt%) synthesized through chemical oxidative polymerization method is presented. Surface analysis of the prepared nanocomposites was done using Field emission scanning electron microscope. The energy band for pristine are found to be 2.68 eV whereas it is decreases up to 2.41 eV after introducing 8 wt% loading concentration of AC. The Pristine PANI sample contains the high value of electrical conductivity i.e. 32.34 S/cm which increases upto 168.87 S/cm with the 8 wt% loading of activated charcoal in PANI matrix which is also evident with the increase in AQ/AB ratio from 0.214 to 0.408 using FTIR. The Mott's VRH model was found to be in agreement to explain the conduction mechanism in these samples. The Debye temperature for one-dimensional to two-dimensional hopping are found to be ~ 15, 18, 19, 22, 25 K whereas Debye temperature for two-dimensional to three-dimensional hopping are found to be ~ 28, 34, 36, 44, 46 for S0, S1, S2, S3, S4 samples, respectively. The enhancement in density of states from 3.05 × 1019 to 30.99 × 1019 eV−1 cm−3 and decrease in hopping distance from 341.59 to 191.38 nm in high tempreature region with the increase of loading concentrations of activated charcoal indicates the requirement of lesser hopping energy for charge transport. [ABSTRACT FROM AUTHOR]

Pr3+ doped bismuth borate glass samples were prepared by melt quenching method with the chemical composition (45- x) Bi2O3: 10ZnO: 10Li2O: 10WO3: 10Na2O: 10CaO: 15B2O3 :xPr2O3 (where x = 1,1.5.2 mol%).The glassy nature of the prepared glass samples was confirmed by X-ray diffraction patterns. The FTIR spectra shows that the existence of different functional and structural groups of glasses, such as BO3 and BO4. The values of Urbach energy and optical energy band gap were determined by Mott-Davis relation. The absorption, transmittance and reflectance spectra of glasses were recorded in the wavelength range 450–900 nm. The optical energy band gap for direct and indirect were found to be range 2.54–2.52 eV and 2.48–2.38 eV respectively. The values of Urbach's energy lies between 0.1860 and 0.3590 eV. The physical properties like density, average molecular weight, molar volume filed strength, ion concentration, polaron radius, oxygen packing density, interionic distance, optical basicity were calculated using appropriate formulae. The resulted indicated that Pr3+ doped bismuth borate glasses has potential applications for optical and photonic applications. [ABSTRACT FROM AUTHOR]

The energy and spin parameters of 3-alkylthiophene oligomers and their composites with aromatic hydrocarbons have been calculated. The coexistence of polarons with different degrees of delocalization in the studied compounds has been identified. It has been revealed that the electronic and spin properties of the composites undergo a periodic change initiated by the interaction of the oligomers with aromatic nanoadditives. The anisotropic parameters of spin Hamiltonians have been obtained for the systems under study, and their high-resolution EPR spectra have been calculated. [ABSTRACT FROM AUTHOR]

Solvation, the result of the complicated interplay between solvent–solute and solvent–internal interactions, is one of the most important chemical processes. Consequently, a complete theoretical understanding of solvation seems like a heroic task. However, it is possible to elucidate fundamental solvation mechanisms by looking into simpler systems, such as ion solvation in atomic baths. In this work, we study ion solvation by calculating the ground state properties of a single ion in a neutral bath from the high‐density to the low‐density regimes, finding common ground for these two, in principle, disparate regimes. Our results indicate that a single 174Yb+ ion in a bath of 7Li atoms forms a coordination complex at high densities with a coordination number of 8, with strong electrostriction characteristic of the snowball effect. On the contrary, treating the atomic bath as a dilute quantum gas at low densities, we find that the ion‐atom interaction's short‐range plays a significant role in the physics of many‐body‐bound states and polarons. Furthermore, in this regime, we explore the role of an ion trap necessary to experimentally realize this system, which drastically affects the binding mechanism of the ion and atoms from a quantum gas. Therefore, our results give a novel insight into the universality of ion‐neutral systems in the ultracold regime and the possibilities of observing exotic many‐body effects. Keypoints: A global study of ion solvation in atomic baths from the high‐ to the low‐density regimes.The ion–atom short‐range interaction is critical to understanding the presence of many‐body‐bound states and polarons.The ion‐trapping potential drastically impacts many‐body‐bound states and polaron formation. [ABSTRACT FROM AUTHOR]

Abstract Photocatalysis and photoelectrocatalysis are promising ways in the utilization of solar energy. To address the low efficiency of photocatalysts and photoelectrodes, in‐depth understanding of their catalytic mechanism is in urgent need. Recently, polaron is considered as an influential factor in catalysis, which brings researchers a new approach to modify photocatalysts and photoelectrodes. In this review, brief introduction of polaron is given first, followed by which models and recent experimentally observations of polarons are reviewed. Studies about roles of polarons in photocatalysis and photoelectrocatalysis are listed in order to provide some inspiration in exploring the mechanism and improving the efficiency of photocatalysis and photoelectrocatalysis.

The triplet contribution is computed to the 1 and 2 S 0 e 1 states of the He atom, to the 1 S 0 e 1 state of the Li+ and Be2+ ions, and to the X 1 Σ g + ground state of the H2 molecule by extensive use of double-group symmetry (equivalent to LS coupling for the atomic systems) during the course of the variational solution of the no-pair Dirac–Coulomb–Breit (DCB) wave equation. The no-pair DCB energies are converged within sub-parts-per-billion relative precision, using an explicitly correlated Gaussian basis optimized to the non-relativistic energies. The α fine-structure constant dependence of the triplet sector contribution to the variational energy is α4Eh at leading order, in agreement with the formal perturbation theory result available from the literature. [ABSTRACT FROM AUTHOR]

We study the emission spectra of the dissipative Rabi and Jaynes–Cummings models in the non-Markovian and ultrastrong coupling regimes. We have derived a polaron-transformed Nakajima–Zwanzig master equation (PTNZE) to calculate the emission spectra, which eliminates the well-known limitations of the Markovian approximation and the standard second-order perturbation. Using the time-dependent variational approach with the multiple Davydov ansatz as a benchmark, the PTNZE is found to yield accurate emission spectra in certain ultrastrong coupling regimes where the standard second-order Nakajima–Zwanzig master equation breaks down. It is shown that the emission spectra of the dissipative Rabi and Jaynes–Cummings models are, in general, asymmetric under various initial conditions. Direct comparisons of spectra for the two models illustrate the essential role of the qubit–cavity counter-rotating term and the spectral features under different qubit–cavity coupling strengths and system initial conditions. [ABSTRACT FROM AUTHOR]