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As layered materials, transition metal dichalcogenides (TMDCs) are promising two-dimensional (2D) materials. Interestingly, the characteristics of these materials are transformed from bulk to monolayer. The atomically thin TMDC materials can be a good alternative to group III-V and graphene because of their emerging tunable electrical, optical, and magnetic properties. Although 2D monolayers from natural TMDC materials exhibit the purest form, they have intrinsic defects that limit their application. However, the synthesis of TMDC materials using the existing fabrication tools and techniques is also not immune to defects. Additionally, it is difficult to synthesize wafer-scale TMDC materials for a multitude of factors influencing grain growth mechanisms. While defect engineering techniques may reduce the percentage of defects, the available methods have constraints for healing defects at the desired level. Thus, this holistic review of 2D TMDC materials encapsulates the fundamental structure of TMDC materials, including different types of defects, named zero-dimensional (0D), one-dimensional (1D), and two-dimensional (2D). Moreover, the existing defect engineering methods that relate to both formation of and reduction in defects have been discussed. Finally, an attempt has been made to correlate the impact of defects and the properties of these TMDC materials.

Context: Heavy metals are highly noxious, and their presence can cause diverse effects on living organisms and the environment. Crown ether porphyrins and phthalocyanines are known to effectively extract these pollutants and are also used in photovoltaic devices. This study aims to evaluate various factors that govern intramolecular charge transfer (ICT) and photo-injection processes, including maximum absorption wavelength (λ max ), density of states (DOS), charge transfer dipole (μ CT ), light harvesting efficiency (LHE), open-circuit voltage (V oc ), and free energy change of electron injection (ΔG inj ) in order to investigate the performance of different compounds designed from metalloporphyrins for bulk-heterojunction organic solar cell (BHJ-OSC) applications. The porphyrin complex showed the best optoelectronic properties, with remarkable LHE values and CT amounts compared to phthalocyanine derivatives. The central metal played a significant role in optimizing the optical properties of the materials for use in solar cells. HgPr4O and CdPr4O were found to have optimal V oc values, resulting in effective injection, high electron, and hole mobilities, making them ideal materials for highly efficient BHJ-OSC devices., Methods: Density functional theory (DFT) approach was employed with the B3LYP functional and the def2TZVP basis set as implemented in the Gaussian 16 revision C.01 program to investigate the designed complexes and to compute geometrical parameters, frontier molecular orbitals (FMOs), and natural bond orbital (NBO). Furthermore, the time-dependent density functional theory (TD-DFT) method was used to analyze the optical properties and photovoltaic characteristics of selected metalloporphyrins by examining the UV-Vis spectra. In summary, the study presents a thorough description of the structural and electronic properties of the investigated complexes and provides insights into their potential use in photovoltaic applications., (© 2023. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.)

A series of indole (In) and carbazole (Cz) derivative monomers have been synthesized, such as 4-[3-carbazolyl] indole (4In-3Cz), 5-[3-carbazolyl] indole (5In-3Cz), 6-[3-carbazolyl] indole (6In-3Cz), 7-[3-carbazolyl] indole (7In-3Cz). The comonomers synthesized by Stille coupling reaction were characterized by 1 H-NMR and elemental analysis. Potentiodynamic method was used for electropolymerization of comonomers, Indole, Cz, and the mixture of In and Cz. Electrochemical activities of resulting P[4In-3Cz], P[5In-3Cz], P[6In-3Cz], P[7In-3Cz], polyindole (PIn), polycarbazole (PCz) and P[In-co-Cz] films were investigated comparatively by CV at different scan rates, electrochemical impedance spectroscopy (EIS) and spectroelectrochemical measurements. The ionization potentials, I p , specific capacitance, C sp , and optical band gap, E g , of copolymers were obtained from these measurements. In order to gain some preliminary information on the structure of the copolymers, DFT analysis was performed and dimers and tetramers were optimized. Results suggested that, in order to obtain an In-Cz copolymer with low oxidation potential and band gap, indole ring should be substituted through 5 position to the 3 position of Cz. If high specific capacitance value or high conductivity are desired, P[4In-3Cz] and P[6In-3Cz] are the best copolymers, respectively., (© TÜBİTAK.)

Dimensionality is the game-changer property of a material. The optical and electronic properties of a compound get dramatically influenced by confining dimensions from 3D to 2D. The bulk 3D perovskite materials have shown remarkable up-gradation in the power conversion efficiency, hence grabbing worldwide attention. But instability against moisture, temperature, and ion migration are the factors constantly back-stabbing and hindering from full-scale commercialization. 2D perovskite material has emerged as an excellent bridging entity between structural-chemical stability, and viable commercialization. Organic-inorganic 2D perovskite materials come with a layered structure in which a large organic cation layer as a spacer is sandwiched between two inorganic metal halide octahedra layers. Moreover, hydrophobic spacer cations are employed which isolate inorganic octahedral layers from water molecules. Hydrophobic spacer cations protect the authentic structure from being degraded. These layered structures occur in two phases namely the Ruddlesden-Popper phase and Dion-Jacobson phase, depending on the spacer cation types. Alternating inorganic and organic layers form multiple quantum wells naturally, along with spin-orbit-coupling gives Rashba splitting. 2D perovskite materials are coming up with interesting chemical, physical properties like exciton dynamics, charge carrier transport, and electron-phonon coupling as a result of the quantum confinement effect. Despite appreciable stability, limited charge transport and large bandgap are limiting the application of 2D perovskite materials in solar cells. These limitations can be overcome by using the concept of 2D/3D multidimensional hybrid perovskites, which includes the long-term stability of 2D perovskite and the high performance of 3D perovskite at the same time. Here in this perspective, we have given brief insight on structural versatility, synthesis techniques, some of the unique photophysical properties, potential device fabrication, and recent advancements in the 2D structure to stand against degradation. Certain shortcomings and future outlooks are also discussed to make the perspective more informative., (© 2022 IOP Publishing Ltd.)

The configurations of nine different non-metals doped silicon carbide (NM-SiC) were structured by using the density functional theory (DFT). The magnetic, electronic, and optical properties of each NM-SiC are investigated at the most stable structure with the maximum binding energy. Although the O-, Si-, and S-SiC systems are still non-magnetic semiconductors, the N- and P-SiC systems have the properties of the magnetic semiconductors. The H-, F-, and Cl-SiC systems exhibit the half-metal behaviors, while the B-SiC system converts to magnetic metal. The redistribution of charges occurs between non-metals atoms and adjacent C atoms. For the same doping position, the more charges are transferred, the greater the binding energy of the NM-SiC system. The work function of the NM-SiC systems is also adjusted by the doping of NM atoms, and achieves the minimum 3.70 eV in the P-SiC, just 77.1% of the original SiC. The absorption spectrum of the NM-SiC systems occurs red-shift in the ultraviolet light region, accompanying the decrease of absorption coefficient. These adjustable magnetic, electronic, and optical performances of NM-SiC expand the application fields of two-dimensional (2D) SiC, especially in designing field emission and spintronics devices., Competing Interests: The authors declare that the research was conducted in the absence of any commercial or financial relationships that could be construed as a potential conflict of interest., (Copyright © 2022 Zhang and Cui.)

By utilizing the tight-binding method, the electronic spectrum and states distribution of square Janus monolayer black arsenic phosphorus (b-AsP) quantum dots (QDs) in the presence of a perpendicular magnetic field are explored. Strong in-gap states of b-AsP QDs, whose probability densities are distributed on the armchair boundary (armchair edge states) appear in the energy gap of host perfect two-dimensional b-AsP. The corresponding energy levels of the armchair edge states can degenerate to the Landu energy levels upon applying a perpendicular magnetic field. When an in-plane polarized light is introduced, due to the presence of armchair edge states, the edge-to-edge transitions are mainly induced from the armchair edge (hole) states to zigzag edge (electron) states. The optical absorption undergoes blue shift as a function of the magnetic field. Our work suggests tunable optical properties via modulating the armchair edge states of a b-AsP QD and provides a theoretical basis for the design of b-AsP-based optoelectronic devices., (© 2022 IOP Publishing Ltd.)

The electronic and optical properties of finite silicene, graphene, and arsenene heterostructures are investigated using first principles calculations. The optoelectronic properties of these structures are precisely controlled, by chemical functionalization, shape, and size, to produce suitable donor energy gap and minimal conduction band offset that enable the construction of efficient heterojunction solar cells. Heterojunctions with only Van der Waals interactions between layers have been achieved in functionalized silicene/graphene and arsenene/graphene. The distribution of the highest occupied/lowest unoccupied molecular orbital on donor/acceptor layer in addition to the contribution of each layer into the total electronic density of states insure that the only interlayer interaction is the van der Waals one and charge separation is attained. The heterojunctions have donors' energy gaps ranging from 1.2 to 1.8 eV which in conjunction with the very low conduction band offset ∼ 0.002 eV enable the building of type-II solar cells with extremely high power conversion efficiency up to 23.34%. The prominent low energy optical excitations are mainly contributed by a transition from donor molecular orbitals to acceptor ones. Therefore, functionalized 2D heterojunctions are excellent candidates for building ultrathin, stable, and low-cost efficient solar cells., Competing Interests: Declaration of Competing Interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2021 Elsevier Inc. All rights reserved.)

With the recent establishment of atomically precise nanochemistry, capabilities toward programmable control over the nanoparticle size and structure are being developed. Advances in the synthesis of atomically precise nanoclusters (NCs, 1-3 nm) have been made in recent years, and more importantly, their total structures (core plus ligands) have been mapped out by X-ray crystallography. These ultrasmall Au nanoparticles exhibit strong quantum-confinement effect, manifested in their optical absorption properties. With the advantage of atomic precision, gold-thiolate nanoclusters (Au n (SR) m ) are revealed to contain an inner kernel, Au-S interface (motifs), and surface ligand (-R) shell. Programming the atomic packing into various crystallographic structures of the metal kernel can be achieved, which plays a significant role in determining the optical properties and the energy gap (E g ) of NCs. When the size increases, a general trend is observed for NCs with fcc or decahedral kernels, whereas those NCs with icosahedral kernels deviate from the general trend by showing comparably smaller E g . Comparisons are also made to further demonstrate the more decisive role of the kernel structure over surface motifs based on isomeric Au NCs and NC series with evolving kernel or motif structures. Finally, future perspectives are discussed., (© 2021 Wiley-VCH GmbH.)

In this paper, the structural stability, electronic, optical, mechanical, and thermal properties of diphenylacetylene-based graphyne (DPAG) nanosheet are investigated using first-principle calculations based on density functional theory (DFT). The absolute value of the calculated cohesive energy reveals that DPAG nanosheet is a structurally stable two-dimensional material. Also, in the results of phononic dispersion curves, the absence of imaginary frequencies confirms the dynamic stability of this novel material. In addition, the theoretical electronic band structure and density of states reveal the semiconducting nature of DPAG nanosheet. The optical analysis shows that the first absorption peaks of the imaginary and real parts of dielectric constants along the in-plane and out-of-plane polarizations of DPAG monolayer occur in the visible range of the electromagnetic spectrum. On the other hand, the DPAG nanosheet exhibits orthotropic elastic behavior with four independent constants comparable with the data of similar materials available in the literature. Moreover, DFT calculations of the lattice thermal conductivity of DPAG reveals an anomalously very low thermal conductivity of this nanosheet showing its perfect thermal non-conductivity. Our results provide deep insights into the potential applications of DPAG nanosheet for the design of new optoelectronic/nanoelectronic devices., (© 2021 IOP Publishing Ltd.)

Based on first-principles calculations, a novel family of two-dimensional (2D) IV-V compounds, XC 6 (X=N, P, As and Sb), is proposed. These compounds exhibit excellent stability, as determined from the cohesive energies, phonon dispersion analysis, ab initio molecular dynamics (AIMD) simulations, and mechanical properties. In this type of structure, the carbon atom is sp 2 hybridized, whereas the X (N, P, As and Sb) atom is nonplanar sp 3 hybridized with one 2p z orbital filled with lone pair electrons. NC 6 , PC 6 , AsC 6 and SbC 6 monolayers are intrinsic indirect semiconductors with wide bandgaps of 2.02, 2.36, 2.77, and 2.85 eV (based on HSE06 calculations), respectively. After applying mechanical strain, PC 6 , AsC 6 and SbC 6 monolayers can be transformed from indirect to direct semiconductors. The appropriate bandgaps and well-located band edge positions make XC 6 monolayers potential materials for photocatalytic water splitting. XC 6 family members also have high absorption coefficients (∼10 5  cm -1 ) in the ultraviolet region and higher electron mobilities (∼10 3  cm 2  V -1  s -1 ) than many known 2D semiconductors., (© 2021 Wiley-VCH GmbH.)

We studied the structural, electronic, and optical characters of SiS 2 , a new type of group IV-VI two-dimensional semiconductor, in this article. We focused on monolayer SiS 2 and its characteristic changes when different strains are applied on it. Results reveal that the monolayer SiS 2 is dynamically stable when no strain is applied. In terms of electronic properties, it remains a semiconductor under applied strain within the range from -10% to 10%. Besides, its indirect band-gap is altered regularly after applying a strain, whereas different strains lead to various changing trends. As for its optical properties, it exhibits remarkable transparency for infrared and most visible light. Its main absorption and reflection regions lie in the blue and ultraviolet areas. The applied uniaxial strain causes its different optical properties along the armchair direction and zigzag direction. Moreover, the tensile strain could tune its optical properties more effectively than the compressive strain. When different strains are applied, the major changes are in blue and ultraviolet regions, but only minor changes can be found in infrared and visible regions. So its optical properties reveal good stability in infrared and visible regions. Therefore, SiS 2 has a promising prospect in nano-electronic and nano-photoelectric devices., (© 2021 IOP Publishing Ltd.)

We present quantum yield measurements of single layer WSe 2 (1L-WSe 2 ) integrated with high-Q ( Q > 10 6 ) optical microdisk cavities, using an efficient (η > 90%) near-field coupling scheme based on a tapered optical fiber. Coupling of the excitonic emission is achieved by placing 1L-WSe 2 in the evanescent cavity field. This preserves the microresonator high intrinsic quality factor ( Q > 10 6 ) below the bandgap of 1L-WSe 2 . The cavity quantum yield is QY c ≈ 10 -3 , consistent with operation in the broad emitter regime (i.e., the emission lifetime of 1L-WSe 2 is significantly shorter than the bare cavity decay time). This scheme can serve as a precise measurement tool for the excitonic emission of layered materials into cavity modes, for both in plane and out of plane excitation.

The electronic and optical properties of the rare earth metal atom-doped anatase TiO₂ have been investigated systematically via density functional theory calculations. The results show that TiO₂ doped by Ce or Pr is the optimal choice because of its small band gap and strong optical absorption. Rare earth metal atom doping induces several impurity states that tune the location of valence and conduction bands and an obvious lattice distortion that should reduce the probability of electron-hole recombination. This effect of band change originates from the 4 f electrons of the rare earth metal atoms, which leads to an improved visible light absorption. This finding indicates that the electronic structure of anatase TiO₂ is tuned by the introduction of impurity atoms., Competing Interests: The authors declare no conflicts of interest.

The density functional theory (DFT) and time-dependent DFT (TD-DFT) methodologies have been applied to explore on a series of star-shaped π-conjugated organoboron systems for organic light-emitting diode (OLED) materials. The compounds under investigation consist of benzene as π-bridge and different core units and triarylboron end groups. Their geometry structures, frontier molecular orbital (FMO) energies, absorption and fluorescence spectra, and charge transport properties have been investigated systematically. It turned out that the FMO energy levels, the band gaps, and reorganization energies optical are affected by the introduction of different core units and triarylboron end groups. The results suggest that the designed compounds are expected to be promising candidates for luminescent materials. Furthermore, they can also serve as hole and/or electron transport materials for OLEDs., Competing Interests: The authors declare no conflict of interest.

A series of diketopyrrolopyrrole-based small molecules have been designed to explore their optical, electronic, and charge transport properties as organic solar cell(OSCs) materials. The calculation results showed that the designed molecules can lower the band gap and extend the absorption spectrum towards longer wavelengths.The designed molecules own the large longest wavelength of absorption spectra,the oscillator strength, and absorption region values. The optical, electronic, and charge transport properties of the designed molecules are affected by the introduction of different π-bridges and end groups. We have also predicted the mobility of the designed molecule with the lowest total energies. Our results reveal that the designed molecules are expected to be promising candidates for OSC materials. Additionally, the designed molecules are expected to be promising candidates for electron and/or hole transport materials. On the basis of our results, we suggest that molecules under investigation are suitable donors for[6,6]-phenyl-C61-butyric acid methyl ester (PCBM) and its derivatives as acceptors of OSCs.

Single- and few-layer crystals of exfoliated MoTe2 have been characterized spectroscopically by photoluminescence, Raman scattering, and optical absorption measurements. We find that MoTe2 in the monolayer limit displays strong photoluminescence. On the basis of complementary optical absorption results, we conclude that monolayer MoTe2 is a direct-gap semiconductor with an optical band gap of 1.10 eV. This new monolayer material extends the spectral range of atomically thin direct-gap materials from the visible to the near-infrared.