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Due to the broken vertical symmetry, the Janus material possesses many extraordinary physico-chemical and mechanical properties that cannot be found in original symmetric materials. In this paper, we study in detail the structural, electronic, and transport properties of 1T Janus PdXO monolayers (X = S, Se, Te) by means of density functional theory. PdXO monolayers are observed to be stable based on the analysis of the vibrational characteristics and molecular dynamics simulations. All three PdXO structures exhibit semiconducting characteristics with indirect bandgap based on evaluations with hybrid functional Heyd-Scuseria-Ernzerhof (HSE06). The influences of the spin-orbit coupling (SOC) on the band diagram of PdXO are strong. Particularly, when the SOC is included, PdTeO is calculated to be metallic by the HSE06+SOC approach. With high electron mobility, Janus PdXO structures have good potential for applications in future nanodevices.

The thermopower is enhanced 133% through highly dispersive and degenerate energy bands resulting from the staggered exchange field.

The strongly anisotropic properties of phosphorene makes it an attractive material for applications in deciding the specific direction for different purposes. Here we have particularly reported the competition between strain and electric field stimuli in evaluating the band gap and electron energy loss spectrum (EELS) of single-layer black phosphorus using the tight-binding method and the Kubo conductivity. We construct possible configurations for this competition and evaluate the interband optical excitations considering the corresponding band gap variations. The band gap increases with the individual electric field, while it increases (decreases) with tensile (compressive) uniaxial in-plane strain. Contrary to the in-plane strains, the uniaxial out-of-plane strain shows a critical strain at which the system suffers from a phase transition. Furthermore, the presence of these stimuli simultaneously results in an extraordinary band gap engineering. Based on the EELS response in the electromagnetic spectrum, the armchair (zigzag) direction is classified into the infrared and visible (ultraviolet) region. We report that the electric field gives rise to the blue shift in the interband optical transitions along the armchair direction, while the compressive/tensile (tensile/compressive) in-plane/out-of-plane strain provides a red (blue) shift. Moreover, we observe an inverse behavior of EELS response to the individual and combined effects of electric field and strains compared to the band gap behavior except at critical out-of-plane strain for which the physical theory of interband excitation is simply violated. Our results provide a new perspective on the applicability of phosphorene in stimulated optical applications.

Due to the coexistence of Dirac and triplet fermions, monolayer β12-borophene has recently attracted both experimental and theoretical researchers. In particular, various phase transitions have been recently reported in the structure, in the presence of dilute charged impurity and a perpendicular electric field, leading to interesting electronic heat capacity (HC). In this paper, we systematically examine the effects of charged impurity doping and electric field on the HC of monolayer β12-borophene. To do this, we utilize the five-band tight-binding Hamiltonian model, the Green's function, T-matrix, and the Born approximation for different models considering the substrate effects. Numerical analysis reveals that the inversion symmetric model is the proper model in the pristine and perturbed metallic β12-borophene, leading to a regular reduction of HC with both charged impurity and electric field. Moreover, the pristine and perturbed Schottky anomaly alterations are fully addressed. Unforeseeably, HC irregularly fluctuates with impurity in the homogeneous model. We believe that our results provide new physical insights into the thermal properties of monolayer β12-borophene.

In this work, we study systematically low-energy bands, optical absorbance and spin/valley-Hall conductivity of silicene and germanene in the presence of a perpendicular electric field. Our analytical calculations indicate that both silicene and germanene are semiconductors with a tiny energy gap and we can control their energy gap by the perpendicular electric field. Our calculations also demonstrate that the low-frequency optical absorbance of silicene is much greater than that of germanene and the external electric field plays an important role in determining the optical absorption peaks. When the Fermi level is in the forbidden band, the Hall conductivity is quantized, while spin/valley-Hall conductivities of both silicene and germanene depend strongly on the Fermi energy when the Fermi level is in the conduction band. Analytical results for spin/valley-Hall conductivities of silicene and germanene are presented in detail in this work.

Vertical heterostructures from two or more than two two-dimensional materials are recently considered as an effective tool for tuning the electronic properties of materials and for designing future high-performance nanodevices. Here, using first principles calculations, we propose a GeC/C2N van der Waals heterostructure and investigate its electronic and optical properties. We demonstrate that the intrinsic electronic properties of both GeC and C2N monolayers are quite preserved in GeC/C2N HTS owing to the weak forces. At the equilibrium configuration, GeC/C2N HTS forms the type-II band alignment with an indirect band gap of 0.42 eV, which can be considered to improve the effective separation of electrons and holes. Besides, GeC/C2N vdW-HTS exhibits strong absorption in both visible and near ultra-violet regions with an intensity of 105 cm−1. The electronic properties of GeC/C2N HTS can be tuned by applying an electric field and vertical strains. The semiconductor to metal transition can be achieved in GeC/C2N HTS in the case when the positive electric field of +0.3 V A−1 or the tensile vertical strain of −0.9 A is applied. These findings demonstrate that GeC/C2N HTS can be used to design future high-performance multifunctional devices.

The fundamental investigation of topological crystalline insulator (TCI) thin films is essential for observing interesting phenomena. In practice, a promising pathway involves the application of electric and magnetic fields to tune the topological phases of TCI thin films. To achieve this, we applied a perpendicular electric field and an in-plane magnetic field to not only tune the Dirac gap of a SnTe(001) thin film and find the phase transition but also to directly connect them with their effects on the group velocity of both massless and massive surface Dirac fermions. The TCI thin film is an inherent insulator due to the hybridization between the front and back surfaces, and it transitions to a semimetal phase at a critical perpendicular electric field due to the Stark effect. Correspondingly, the anisotropic group velocity of the upper (lower) conduction (valence) band decreases (increases) with the electric field at certain momenta. We found that when one of the in-plane Zeeman field components becomes stronger than the intrinsic hybridization potential, the anisotropic Weyl cones with opposite chiralities retrieve at the critical momenta and the corresponding group velocities become zero. Further, the isotropic in-plane Zeeman field leads to rotation of the band structure, as expected, resulting in non-zero group velocities along all directions. Finally, for the sake of completeness, the combined Stark and Zeeman effects are tracked and the results show that the system is an insulator at all fields and the group velocities are altered more than when the individual Stark and Zeeman effects are applied. Our findings may provide interesting physical insights for practical applications in nanoelectronics and spintronics.

β12-Borophene is a perfect planar nanolattice comprising of massless Dirac fermions and massless/massive triplet fermions considering the inversion symmetry lattice model. In this paper, a detailed study of the electric field and the effects of low concentrations of impurities on the electronic phase and the electrical conductivity of β12-borophene is presented. As a direct manner to judge the electronic features of pristine and perturbed monolayer β12-borophene, the five-band tight-binding Hamiltonian model, the T-matrix theory, the linear response theory, and the Green's function approach are investigated. Our investigation reveals that the massless Dirac and triplet fermions become massive when an electric field is applied. Also, we found out that the electric current and eventually the electrical conductivity are not the same along different directions and an enhancement of around 18.53% (15.38%) for the x-direction (in-plane) component is observed at a certain thermal energy. Furthermore, the metal-to-semiconductor electronic phase transition in the presence of different impurity atoms results in a 197.16% (198.23%) enhancement in x- (in-plane-) component of electrical conductivity. The results provide a basis of designing novel electronic devices based on β12-borophene.

We explore the implementation of specific optical properties of armchair graphene nanoribbons (AGNRs) through edge-defect manipulation. This technique employs the tight-binding model in conjunction with the calculated absorption spectral function. Modification of the edge states gives rise to the diverse electronic structures with striking changes in the band gap and special flat bands at low energy. The optical-absorption spectra exhibit unique excitation peaks, and they strongly depend on the type and period of the edge extension. Remarkably, there exist the unusual transition channels associated with the flat bands for selected edge-modified systems. We discovered the special rule governing how the edge-defect influences the electronic and optical properties in AGNRs. Our theoretical prediction demonstrates an efficient way to manipulate the optical properties of AGNRs. This might be of importance in the search for suitable materials designed to have possible technology applications in nano-optical, plasmonic and optoelectronic devices.

Chemical functionalization is one of the effective methods to tune the electronic properties of two-dimensional (2D) nanostructures. In this paper, we study the structural, electronic properties, and carrier mobilities of 2D SnAs monolayer functionalized by chlorine, bromine, and iodine, namely SnAsX (X = Cl, Br, and I), by means of density functional theory. The obtained results show that the 2D SnAsX are energetically, dynamically, and mechanically stable. While the 2D pristine SnAs monolayer exhibits metallic characteristics, SnAsX monolayers are direct semiconductors with direct band gaps. The influence of spin–orbit coupling on the electronic characteristics of SnAsX is significant, especially in the case of SnAsI monolayer. The direct–indirect gap transitions are found in all three SnAsX monolayers when the biaxial strain is applied. Meanwhile, the effects of external electric fields on the electronic characteristics of SnAsX are insignificant. Our calculated results indicate that SnAsX monolayers have very high electron mobility and their transport characteristics are directionally isotropic along the investigated transport directions.

In the present study, the effects of the strain engineering and electric field on electronic properties of the GaS monolayer are investigated by ab initio investigations. Our calculated results demonstrate that the GaS monolayer is a semi-conductor with a large indirect bandgap of 2.568 eV at the equilibrium. In the presence of a biaxial strain, the band structure of the GaS monolayer, especially the conduction band, changes significantly. However, while the effect of compressive strain on the energy gap of the GaS monolayer is quite weak, its energy gap depends strongly on the tensile strain. On the other hand, external electric fields can cause the semiconductor–metal transition in the monolayer. Being able to control electronic properties, especially the occurrence of the semiconductor–metal phase transition, makes the GaS monolayer a prospective material for nanoelectromechanical and nanospintronic applications.

In this study, we investigate systematically the effect of strain engineering and electric field on electronic properties of single-layer SnSe 2 using density functional theory . Our calculated results indicate that the single-layer SnSe2 is a semiconductor with a small band gap of 0.715 eV at the equilibrium state. The electronic states near the Fermi level are mainly contributed by Sn- d and Se-p orbitals, especially the contribution of the Se-p orbital to the valence band is dominant. Under biaxial strain, the band gap of the single-layer SnSe2 changes abnormally. While compressive biaxial strain reduces band gap rapidly, the band gap of the single-layer SnSe2 only increases slightly when increasing the tensile biaxial strain. In contrast to the strain-dependence case, the influence of the external electric field on the electronic properties of the single-layer SnSe2 is quite small and the energy gap of the single-layer SnSe2 does not depend on the direction of the perpendicular electric field. Our calculated results can provide more information for application possibility of the single-layer SnSe2 in nanoelectronic devices.

We theoretically address the electronic structure of mono- and simple bi-layer armchair graphene nanoribbons (AGNRs) when they are infected by extrinsic charged dilute impurity. This is done with the aid of the modified tight-binding method considering the edge effects and the Green’s function approach. Also, the interplay of host and guest electrons are studied within the full self-consistent Born approximation. Given that the main basic electronic features can be captured from the electronic density of states (DOS), we focus on the perturbed DOS of lattices corresponding to the different widths. The modified model says that there is no metallic phase due to the edge states. We found that the impurity effects lead to the emergence of midgap states in DOS of both systems so that a semiconductor-to-semimetal phase transition occurs at strong enough impurity concentrations and/or impurity scattering potentials. The intensity of semiconductor-to-semimetal phase transition in monolayer (bilayer) ultra-narrow (realistic) ribbons is sharper than bilayers (monolayers). In both lattices, electron-hole symmetry breaks down as a result of induced-impurity states. The findings of this research would provide a base for future experimental studies and improve the applications of AGNRs in logic semiconductor devices in industry.

We theoretically study the combined effect of Al-concentration, hydrostatic pressure, and temperature on the magneto-optical absorption properties of a semi-parabolic quantum well (SPQW) by investigating the magneto-optical absorption coefficient (MOAC) and the full-width at half-maximum (FWHM). The expression of MOAC is expressed by the second-order golden rule approximation where the electron–longitudinal-optical (LO) phonon interaction is taken into account while the FWHM is obtained from the profile of the curves. The numerical calculations are made for a typical GaAs/GaAlAs quantum well. Our results showed that the Al-concentration, hydrostatic pressure, and temperature affect the magneto-optical absorption properties strongly. Threshold energy and the resonant peaks are non-monotonic functions of the Al-concentration. Moreover, it has been revealed that the magneto-optical absorption properties of SPQW can be controlled by changing these parameters.

We investigate the combined effects of hydrostatic pressure, Al-concentration, temperature, and well-width parameter on the magneto-optical absorption properties (MOAPs) of a hyperbolic-type quantum well (HTQW). The results covered all possible processes: both phonon absorption and emission as well as both one- and two-photon. Our results show that the MOAPs of the HTQW significantly depend on the pressure, the Al-concentration, the temperature, and the well-width. We also suggest two new expressions for the dependence of the full-width at half-maximum on the pressure and concentration which need an experimental study to evaluate their validity. Our study provides a systematic results of the combined effects of pressure, Al-concentration, temperature, electron-phonon scattering, and the two-photon absorption on the nonlinear optical properties of such two-dimensional semiconductors, which would be useful for the applications in photonic devices.

In the present work, we consider electronic properties of WX2 (X = S, Se) monolayers under a biaxial strain e b using the first principles study. Our calculations indicate that, at equilibrium, the WS2 and WSe2 monolayers are semiconductors with a direct band gap of respectively 1.800 eV and 1.566 eV while their bulk structures are indirect semiconductors. The electronic properties of the WX2 monolayers are very sensitive with the biaxial strain, especially compression strain. The biaxial strain e b is the cause of the band gap of the WX2 monolayers and especially the semiconductor-metal phase transition has occurred in the WS2 monolayer at e b = - 10 % . In addition, the direct-indirect band gap transition was observed in both WS2 and WSe2 monolayers at a certain elongation of biaxial strain e b . The phase transitions in these monolayers can be very useful for their applications in nanoelectromechanical devices.

Transition-metal dichalcogenide monolayers recently have attracted much attention motivated by their exotic physical properties. In this paper, we theoretically investigate the optical absorption in the monolayer MoS2 which is subjected to a uniform static magnetic field and an electromagnetic wave. The magneto-optical absorption power (MOAP) is calculated using the projection operator technique in the linear response scheme, taking account of the electron–optical phonon interaction at high temperature. Both phonon emission and phonon absorption processes are included. The cyclotron–phonon resonance (CPR) is observed in the photon energy dependence of the MOAP. Numerical analyses show that the photon energy satisfying CPR condition depends linearly on the strength of magnetic field, which is similar to that in conventional low-dimensional semiconductors but different from that in graphene. The increase of the full width at half maximum (FWHM) of CPR peaks with increasing magnetic field shows a similar behaviour to that in graphene. In addition, FWHM increases slightly with temperature, which is different from that in graphene where the FWHM is temperature independent. Our investigation provides basic information about the magneto-optical properties of the monolayer MoS2 that are useful for further experiments and applications.

In this work, we construct the C2N/InSe heterostructure and investigate its electronic properties as well as the effect of strain and electric field. Our results demonstrate that the weak van der Waals interactions are dominated in such heterostructure. It forms the type-II band alignment and implies the spatial separation of photogenerated electron-hole pairs. The type-II band alignment can be switched to type-I one and an indirect to direct band gap transition can be achieved by applying the electric field or vertical strain. Our findings demonstrate that the C2N/InSe heterostructure can be considered to be a good candidate for optoelectronic and nanoelectronic devices.

With the aid of the two-dimensional tight-binding effective model in combination with effective models for perpendicular electric and magnetic fields, we describe the dynamics of carriers in Bernal bilayer phosphorene. Both electric and magnetic fields are in reliable ranges. We study the electronic phase transition beyond the continuum approximation focusing on the electronic band structure and density of states. In the present work, it is shown that the system subjected to the perpendicular electric field takes a semiconductor-semimetal phase transition with linear- and quadra-like bands along the Γ − X and Γ − Y direction, respectively when the magnetic field is absent. However, turning on the magnetic field shows again the semiconductor-semimetal phase transition for electric field-induced bilayer phosphorene but with only a linear-like band along the Γ − Y direction. Furthermore, we found that by varying the magnetic field, the Landau levels exhibit different treatments in the absence and presence of the electric field. Concisely, we argue that these tunable phase transitions with new rich features give proper motivations to experimentalists to tune the electro-optical properties of bulk phosphorus.

Using the synergy between the tight-binding model and the Green's function approach, this paper deals with the linear magneto-electron-light interaction in ultranarrow armchair graphene and boronitrene nanoribbons theoretically. In particular, we study the effect of ribbon width and the magnetic field on the refractive index, the absorption coefficient, and the extinction coefficient of abovementioned structures. Here, we reveal that there exists an increasing behavior for static refractive index of both structures when the ribbon width and the magnetic field are increased, whereas the dynamical refractive index increases (oscillates) in average with the ribbon width (magnetic field) at different light frequencies. We further show that the effect of ribbon width (magnetic field) on the absorption coefficient is generally increasing (oscillating) when the photon energy is altered. No refraction and absorption is reported at high enough photon frequencies independent of the ribbon width and the magnetic field strength. In addition, we find that the scattering process in the presence of the magnetic field manifests itself in the extinction coefficient. This information provides insights into the engineers in determining which ribbon width and magnetic field strength to use in the solar cell designs.

In this work, we consider systematically the influence of uniaxial strain and external electric field E on electronic properties of a monolayer InSe using ab initio approach based on density functional theory. Our calculations indicate that the monolayer InSe has a medium indirect energy bandgap of 1.38 eV at equilibrium. The calculated results also demonstrate that we can adjust the bandgap of the monolayer InSe by strain engineering or electric field. The bandgap of the monolayer InSe changes dramatically when the uniaxial strain is applied. Especially, under the compressed uniaxial strain, an indirect–direct bandgap transition has been observed at certain elongations. Within the electric field magnitude E range from 0 to 5 V/nm, the calculated results show that the negative electric field changes the bandgap of the monolayer InSe up to 23% while the positive electric field effect on its bandgap is negligible.

The magneto-optical transport properties in monolayer silicene subjected simultaneously to a perpendicular magnetic field and an electromagnetic wave (optical field) are theoretically studied. The nonlinear absorption coefficient is calculated using perturbation theory taking account of the electron–impurity scattering. The cyclotron–impurity resonance (CIR) is observed through the absorption spectrum. The photon energy at resonances is found to be proportional to the square root of magnetic field. This behaviour is similar to that in graphene but different from that in conventional low-dimensional semiconductors. The full width at half maximum (FWHM) of CIR peaks increases with increasing magnetic field by the laws FWHM [meV] ≈ 0.432 B [ T ] and FWHM [meV] ≈ 0.215 B [ T ] for one- and two-photon absorption, respectively. The obtained FWHM is about one order of magnitude smaller than it is in graphene monolayers. Moreover, the temperature dependence of the FWHM is similar to that in graphene but different from that in conventional low-dimensional semiconductors.

Optical activity is one of the most fascinating fields in current physics. The strong anisotropic feature in monolayer phosphorene leads to the emergence of non-trivial optoelectronic physics. This paper is devoted to a detailed analysis of strain effects on the optical activity of phosphorene ranging from low-optical-field to high-optical-field. To do so, a numerical study of the two-band tight-binding model is accomplished using the Harrison rule and the linear response theory. Although the transparency of phosphorene confirms at all frequencies independent of the strain modulus and direction, on average, from low- to high-optical-field limit, the polarization of the reflected wave at critical strains becomes circular and the ellipse axis tends to a rotation of 180°. It is found that the maximum absorption takes place at high-energy transitions, which quantitatively depends strongly on the strain modulus and direction. Furthermore, a detailed investigation of compressive and tensile strains results in the dominant contribution of the in-plane compressive and out-of-plane tensile strains to the reflected/transmitted light for low- and intermediate-optical-field ranges, whilst both contribute for the high-optical-field limit. However, overall, in-plane compressive and out-of-plane tensile strains come in to play a role in the absorption spectra. Thereby, the quality of the determined reflection, transmission and absorption waves depends on the regarded regime of the optical field, strain modulus, and strain orientation. These findings if sufficient can be performed and/or tuned experimentally, and a vast number of phosphorene-based optoelectronic devices can be achieved.

The honeycomb lattice of β 12-borophene has two types of triplet and Dirac fermions with different momenta. The coexistence of these fermions engenders anisotropic optical responses. The main goal of this work is to engineer the effect of electrostatic gating on such responses. We numerically calculate an effective optical conductivity tensor to address the effect of gate voltage on the blueshift (along the x-direction) and redshift (along the y-direction) spectra through multi-interband transitions. We also find a blueshift spectrum for the Hall conductivity. Further, we investigate the role of partial optical interband transitions on the total effective transitions. The findings here can be considered for practical optoelectronic applications.

Inspired by the successfully experimental synthesis of Janus structures recently, we systematically study the electronic, optical, and electronic transport properties of Janus monolayers In2 XY (X/Y = S, Se, Te with X ≠ Y) in the presence of a biaxial strain and electric field using density functional theory. Monolayers In2 XY are dynamically and thermally stable at room temperature. At equilibrium, both In2STe and In2SeTe are direct semiconductors while In2SSe exhibits an indirect semiconducting behavior. The strain significantly alters the electronic structure of In2 XY and their photocatalytic activity. Besides, the indirect–direct gap transitions can be found due to applied strain. The effect of the electric field on optical properties of In2 XY is negligible. Meanwhile, the optical absorbance intensity of the Janus In2 XY monolayers is remarkably increased by compressive strain. Also, In2 XY monolayers exhibit very low lattice thermal conductivities resulting in a high figure of merit ZT, which makes them potential candidates for room-temperature thermoelectric materials.

We study the electronic heat capacity (EHC) and the Pauli spin paramagnetic susceptibility (PSPS) of topological crystalline insulator SnTe (001) thin film in the presence of dilute charged impurities in an effective Hamiltonian model for the low-energy regime such as impurity concentration and impurity scattering potential effects. To calculate the EHC and PSPS using the Boltzmann method, we first calculate the electronic density of states by means of the Green's function approach. Also, the impurity effects are considered with the aid of the T-matrix approximation. We demonstrate that the hybridization potential between the front and back surfaces in SnTe (001) thin films leads to the band gap opening and to the zero PSPS at low temperatures obeying the Fermi liquid theory. In particular, we demonstrate two scenarios including the possibilities of the same and different impurity doping. It is shown that in both cases the midgap states emerge, the cation-anion symmetry breaks down and the Fermi liquid theory loses its validity. Moreover, the critical scattering potential with respect to the hybridization potential is found for the validity limit of the Fermi liquid theory. Finally, the Schottky anomaly and the crossover in EHC and PSPS, respectively, are discussed. Our results have strong implications for applications based on SnTe (001) thin films.

We study the optical absorption properties of silicene and germanene in the presence of the perpendicular magnetic and electric fields. Their low-energy Landau level (LL) spectra are controllable by an external electric field, where the spin- and valley-degeneracy of the LLs are strongly influenced by the electric and Zeeman fields. The electric field has removed spin-degeneracy at a given valley. Analytical expressions for the magneto-optical absorption coefficient (MOAC) are expressed in the presence of the interaction between carriers and random impurities and the intrinsic phonons including the spin and valley effects. The results evaluated for the topological insulator and valley-spin-polarized metal phases showed that when the electric field is included, the MOAC peaks are separated for opposite spin cases where the splitting in germanene is stronger than that in silicene. The peak's intensity caused by the carrier-photon-impurity scattering is the highest, the next is the carrier-photon scattering, while the carrier-photon-phonon scattering shows the lowest in both materials. Among the different phonon modes, the out-of-plane (ZA) mode in silicene dominates the others, being attributed to its buckled atomic structure, which does not exist in graphene. When the ZA mode is taken into account, the estimated resultant mobility from the full-width at half-maximum is significantly supported by the experimental result in silicene.

The unique physical and chemical properties of β

In this work, we systematically investigate the electronic and optical properties of surface-functionalized GeC monolayer with F and Cl using density functional theory. Our calculations indicate that the surface functionalization of the GeC with F and C atoms leads to the disruption of the planar structure of the GeC monolayer and the surface-functionalized GeC monolayer has a low-bucking structure. At equilibrium, all four configurations of surface-functionalized GeC monolayer with F and Cl, i.e., F–GeC–F, F–GeC–Cl, Cl–GeC–F, and Cl–GeC–Cl, are direct semiconductors. Their band gaps vary from 2.839 eV to 3.175 eV which are calculated using Heyd–Scuseria–Ernzerhof (HSE) hybrid functional. Compared to the other configurations, the formation energy of F–GeC–F is the smallest, − 9 . 097 eV , which implies that this configuration is the most likely to occur. We also used the Mulliken population analysis to estimate the internal charge distribution and transferred charge in the systems. The functionalization of the surface leads to the shifting the first optical gap of the material. The fully chlorination of GeC causes its absorption coefficient to increase significantly, up to 14 . 912 × 1 0 4 cm−1 at the incident light energy of 13.173 eV. Besides, surface-functionalized GeC monolayer with F and Cl strongly absorbs light in the near ultraviolet region. Our calculation results provide detailed information on how to change the electronic and optical properties of monolayer GeC by surface functionalization, which has promising applications in opto-electronic devices.

The magneto-optical absorption coefficients (MOAC) and the full-width at half-maximum (FWHM) in a quasi-zero-dimensional quantum dot (QD) via two-photon process are theoretically studied in which the electron–phonon (e–p) interaction is involved. It is found that the best range of the magnetic field to observe the MOAC is from B = 3.49 T to B = 15.77 T. As the magnetic field enhances, the peaks intensities firstly enhance, reach the maximum value at B = 5.38 T, and then start reducing if the magnetic field continues increases further, while the peaks positions give a blue-shift. Besides, the magneto-optical absorption properties are found to be significantly affected not only by the quantum dot parameter but also by the temperature. The FWHM rises nonlinearly with the enhance of the magnetic field, the confinement frequency, and the temperature. The two-photon process makes an appreciable amount of the total absorption process.

We address the electronic phase engineering in the impurity-infected functionalized bilayer graphene with hydrogen atoms (H-BLG) subjected to a uniform Zeeman magnetic field, employing the tight-binding model, the Green's function technique, and the Born approximation. In particular, the key point of the present work is focused on the electronic density of states (DOS) in the vicinity of the Fermi energy. By exploiting the perturbative picture, we figure out that how the interaction and/or competition between host electrons, guest electrons, and the magnetic field potential can lead to the phase transition in H-BLG. Furthermore, different configurations of hydrogenation, namely reduced table-like and reduced chair-like, are also considered when impurities are the same and/or different. A comprehensive information on the various configurations provides the semimetallic and gapless semiconducting behaviors for unfunctionalized bilayer graphene and H-BLGs, respectively. Further numerical calculations propose a semimetal-to-metal and gapless semiconductor-to-semimetal phase transition, respectively, when only turning on the magnetic field. Interestingly, the results indicate that the impurity doping alone affects the systems as well, leading to semimetal-to-metal and no phase transition in the pristine system and hydrogenated ones, respectively. However, the combined effect of charged impurity and magnetic field shows that the pristine bilayer graphene is not influenced much as the functionalized ones and phase back transitions appear. Tuning of the electronic phase of H-BLG by using both types of electronic and magnetic perturbations play a decisive role in optical responses.

In this paper, we study theoretically the magneto-topological property and gap engineering of two-dimensional ferromagnetic Lieb lattice by taking into account the next-nearest-neighbors (NNN) coupling and the important Dzyaloshinsky-Moriya interaction (DMI). In particular, the density of states and dispersion energy of the system in terms of various NNN and DMI in the presence of Zeeman field produce the main features in the context of Heisenberg model, Holstein-Primakoff transformation, and Green’s function approach. It is found that the inclusion of NNN coupling opens a gap, leading to the metal-semiconductor-insulator transition depending on its intensity. Furthermore, DMI introduces two extra degenerate bands in the vicinity of Fermi-level due to the Stark effect. The magneto-topological property of the gap in our model is determined by the tunneling probability of particles at both weak and strong NNN and DMI regimes. Finally, we discuss the extension of nuclear spins to arbitrary values.

Graphene-based van der Waals heterostructures by stacking graphene on other two-dimensional materials have recently attracted much attention due to their extraordinary properties and greatly extend the applications of the parent materials. By means of the density functional theory from first-principles calculations, in this work, the electronic properties and Schottky contact of the Graphene/InSe heterostructure, together with the effect of strain, are investigated systematically. Our results show that in the graphene/InSe heterostructure, graphene is very weakly bound to the InSe monolayer. Furthermore, we find that due to the sublattice symmetry breaking, a tiny band gap of 5 meV is opened in the graphene/InSe heterostructure, making it suitable for applications in electronic and optoelectronic devices. Moreover, we also find that the n-type Schottky contact is formed in the graphene/InSe heterostructure with a very small Schottky barrier height of 0.05 eV. The Schottky barrier height as well as Schottky contact types in the graphene/InSe heterostructure could be controlled by vertical strain applied perpendicularly to the heterostructure. When the interlayer distance between graphene and the topmost InSe monolayer is smaller than 2.40 A, one can observe a transformation of the Schottky contact of the graphene/InSe heterostructure. Our results may provide helpful information for designing novel high-performance graphene-based van der Waals heterostructures and explore their potential applications in future nanoelectronic and optoelectronic devices.

In this paper, we design novel ultra-thin graphene/MoSeS and graphene/MoSSe heterostructures and investigate systematically their structural and electronic properties as well as the effect due to perpendicularly applied electric field on the heterostructure. Our results show that the electronic properties of both the graphene (Gr) and Janus MoSeS monolayer are well kept in the Gr/MoSeS and Gr/MoSSe heterostructures due to weak interaction between them. The interlayer distance between the Gr and Janus MoSeS monolayer is derived to be 3.34 A, whereas the binding energy in the heterostructure is found to be - 3 meV per carbon atom, indicating the weak interactions between the Gr and Janus MoSeS layers. We find that in both Gr/MoSeS and Gr/MoSSe heterostructures, the Gr becomes a semiconductor with a tiny band gap of about 3 meV, forming between the π and π ∗ bands at the high symmetry K point. The appearance of the fundamental band gap in the Gr makes it suitable for application in electronics and optoelectronics like as field effect transistors. Furthermore, the Gr/MoSeS heterostructure forms an n-type Schottky contact with the Schottky barrier height of 0.53 eV at the equilibrium state. Our results also indicate that the electric field applied perpendicularly to the heterostructure could control not only the Schottky barrier height, but also the Schottky contact type from the n-type to p-type. Based on these extraordinary electronic properties of ultra-thin Gr/MoSeS heterostructures, which are expected to be with applications in nanoelectronic and optoelectronic devices in the future experiments.

In this work, we consider the effect of biaxial ɛb and uniaxial ɛac∕zz strains on electronic properties and optical parameters of monolayer SnS using first-principles calculations. Our calculations show that the monolayer SnS is a semiconductor with an indirect energy gap of 1.63 eV at the equilibrium state. While an effect of tensile strains on bandgap is quite small, the bandgap of monolayer SnS depends strongly on the compressive strains, especially a semiconductor-metal phase transition is occurred due to the uniform compressive biaxial strain at −14% elongation. The optical spectra of the monolayer are high anisotropic, and the absorption coefficient of monolayer SnS tends to increase in the presence of compression strains, while the tensile strains reduce the absorption coefficient of the monolayer SnS. We believe that the phase transition and extraordinary optical properties of the strained monolayer SnS will make it become a useful material in nanoelectromechanical devices and optoelectronic applications.

In the present work, using density functional theory (DFT), we investigate the influence of biaxial strain e b on electronic and optical properties of single-layer GeS. Our DFT calculations show that single-layer GeS is a semiconducting material at equilibrium and semiconductor-metal phase transition may occur at large compression biaxial strain. The optical absorption of single-layer GeS is high in the range of the middle ultraviolet lights. Besides, the biaxial has a great impact on the optical spectra of single-layer GeS in the high energy domains. The semiconductor-metal phase transition and the computational results of the absorption of GeS can provide more useful information for applications in nanoelectromechanical and optoelectronic devices.

Using density functional theory, we have studied the structural, electronic and optical properties of two-dimensional graphene-like $$\hbox {C}_2\hbox {N}$$ nanosheet under in-plane strains. Our results indicate that the $$\hbox {C}_2\hbox {N}$$ nanosheet is a semiconductor with a direct band gap of 1.70 eV at the equilibrium state opening between the highest valence band and lowest conduction band located at the $$\varGamma $$ point. The band gap of the $$\hbox {C}_2\hbox {N}$$ nanosheet decreases with the increasing of both uniaxial/biaxial strains. In the presence of the strain, we found band shift and band splitting of the occupied and unoccupied energy states of the valence and conduction bands, resulting in a decrease of the band gap. Furthermore, the absorption and reflectance spectra for the $$\hbox {C}_2\hbox {N}$$ nanosheet have a broad peak around 2.6 eV, where a maximum absorption value is up to $$3.2 \times 10^{-5}\,\hbox {cm}^{-1}$$ and reflectance is about 0.27%. Moreover, our calculations also show that the optical properties of the $$\hbox {C}_2\hbox {N}$$ nanosheets can be controlled by applying the biaxial and uniaxial strains. The obtained results might provide potential applications for the $$\hbox {C}_2\hbox {N}$$ nanosheets in nanoelectronics and optoelectronics.

Motivated by the growing interest in solving the obstacles of spintronics applications, we study the Ruderman-Kittel-Kasuya-Yosida (RKKY) effective pairwise interaction between magnetic impurities interacting through the π -electrons embedded in both electronically doped-semiconducting and metallic armchair graphene nanoribbons. In terms of the Green’s function formalism, treated in a tight-binding approximation with hopping beyond Dirac cone approximation, the RKKY coupling is an attraction or a repulsion depending on the magnetic impurities distances. Our results show that the RKKY coupling in semiconducting nanoribbons is much more affected by doping than metallic ones. Furthermore, we found that the RKKY coupling increases with ribbon width, while there exist some critical electronic concentrations in RKKY interaction oscillations. On the other hand, we find an unusual incoming wave-vector direction for electrons which describes more clearly the ferro- and antiferromagnetic spin configurations in such system. Also, the RKKY coupling at low and high-temperature regions has been addressed for both ferro- and antiferromagnetic spin arrangements.

Based on theoretically tight-binding calculations considering nearest neighbors and Green’s function technique, we show that the magnetic phase transition in both semiconducting and metallic armchair graphene nanoribbons with width ranging from 9.83 A to 69.3 A would be observed in the presence of injecting electrons by doping. This transition is explained by the temperature-dependent static charge susceptibility through calculation of the correlation function of charge density operators. This work showed that charge concentration of dopants in such system plays a crucial role in determining the magnetic phase. A variety of multicritical points such as transition temperatures and maximum susceptibility are compared in undoped and doped cases. Our findings show that there exist two different transition temperatures and maximum susceptibility depending on the ribbon width in doped structures. Another remarkable point refers to the invalidity (validity) of the Fermi liquid theory in nanoribbons-based systems at weak (strong) concentration of dopants. The obtained interesting results of magnetic phase transition in such system create a new potential for magnetic graphene nanoribbon-based devices.

We address control of electronic phase transition in charged impurity-infected armchair-edged boron-nitride nanoribbons (ABNNRs) with the local variation of Fermi energy. In particular, the density of states of disordered ribbons produces the main features in the context of pretty simple tight-binding model and Green's functions approach. To this end, the Born approximation has been implemented to find the effect of π-band electron-impurity interactions. A modulation of the π-band depending on the impurity concentrations and scattering potentials leads to the phase transition from insulator to semimetallic. We present here a detailed physical meaning of this transition by studying the treatment of massive Dirac fermions. From our findings, it is found that the ribbon width plays a crucial role in determining the electronic phase of disordered ABNNRs. The obtained results in controllable gap engineering are useful for future experiments. Also, the observations in this study have also fueled interest in the electronic properties of other 2D materials.

The spin-dependent electrical conductivity of counterparts of graphene, transition-metal dichalcogenides (TMDs) and group-IV nanosheets, have investigated by a magnetic exchange field (MEF)-induction to gain the electronic transport properties of charge carriers. We have implemented a k.p Hamiltonian model through the Kubo-Greenwood formalism in order to address the dynamical behavior of correlated Dirac fermions. Tuning the MEF enables one to control the effective mass of carriers in group-IV and TMDs, differently. We have found the Dirac-like points in a new quantum anomalous Hall (QAH) state at strong MEFs for both structures. For both cases, a broad peak in electrical conductivity originated from the scattering rate and entropy is observed. Spin degeneracy at some critical MEFs is another remarkable point. We have found that in the limit of zero or uniform MEFs with respect to the spin-orbit interaction, the large resulting electrical conductivity depends on the spin sub-bands in group-IV and MLDs. Featuring spin-dependent electronic transport properties, one can provide a new scenario for future possible applications.

In this work, we show that the magnetic phase transition in both semiconducting and metallic armchair graphene nanoribbons would be observed in the presence of electronic dopant. However, the mutual interactions between electrons are also considered based on theoretically tight-binding and Hubbard model calculations considering nearest neighbors within the framework of Green's function technique. This work showed that charge concentration of dopant in such system depending on the weak and strong mutual repulsions plays a crucial role in determining the magnetic phase. It follows from the obtained results that the ground state turns paramagnetic in a range of carrier concentrations by neglecting the electronic correlations. The inclusion of a Coulombic repulsion between electrons stops the phase transition and system remains in its ground state antiferromagnetic phase. Furthermore, we concluded that magnetic phases are insensitive to the electron-electron interaction at all weak and strong concentrations of dopant. In addition, this paper provides a controllable gap engineering by doping and inclusion of electron-electron repulsions for further studies on such system as a new potential nanomaterial for magnetic graphene nanoribbon-based applications.

In this work, based on the Kubo-Greenwood formalism and the k . p Hamiltonian model, the impact of Rashba spin-orbit coupling on electronic band structure and electrical conductivity of spin-up and spin-down subbands in counterparts of graphene, including silicene, stanene, and germanene nanosheets has been studied. When Rashba coupling is considered, the effective mass of Dirac fermions decreases significantly and no significant change is caused by this coupling for the subband gaps. All these nanosheets are found to be in topological insulator quantum phase at low staggered on-site potentials due to the applied perpendicular external electric field. We point out that the electrical conductivity of germanene increases gradually with Rashab coupling, while silicene and stanene have some fluctuations due to their smaller Fermi velocity. Furthermore, some critical temperatures with the same electrical conductivity values for jumping to the higher energy levels are observed at various Rashba coupling strengths. For all structures, a broad peak appears at low temperatures in electrical conductivity curves corresponding to the large entropy of systems when the thermal energy reaches to the difference between the energy states. Finally, we have reported that silicene has the larger has the larger electrical conductivity than two others.

In the present work, electronic properties and Schottky contact of graphene adsorbed on the MoS 2 monolayer under applied out-plane strain are studied using density functional theory calculations. Our calculations show that weak van derpp Waals interactions between graphene and monolayer MoS 2 are dominated at the interlayer distance of 3.34 A and the binding energy per C atom of − 25.1 meV. A narrow band gap of 3.6 meV has opened in G/MoS 2 heterointerface, and it can be modulated by the out-plane strain. Furthermore, the Schottky barrier and Schottky contact types in the G/MoS 2 heterointerface can be controlled by the out-plane strain. At the equilibrium state ( d = 3.34 A), the intrinsic electronic structure of G/MoS 2 heterointerface is well preserved and forms an n -type Schottky barrier of 0.49 eV. When the interlayer distance decreases, the transition from n -type to p -type Schottky contact occurs at d = 2.74 A. Our studies promote the application of ultrathin G/MoS 2 heterointerface in the next-generation nanoelectronic and photonic devices such as van-der-Waals-based field effect transistors.