Electronic phase transition in bilayer P6mmm borophene.

In this study, using the tight-binding model and Green's function technique, we investigate potential electronic phase transitions in bilayer P6mmm borophene under the influence of external stimuli, including a perpendicular electric field, electron-hole coupling between sublayers (excitonic effects), and dopants. Our focus is on key electronic properties such as the band structure and density of states. Our findings reveal that the pristine lattice is metal with Dirac cones around the Fermi level, where their intersection forms a nodal line. The system undergoes transitions to a semiconducting state - elimination of nodal line - with a perpendicular electric field and a semimetallic state - transition from two Dirac cones to a single Dirac cone - with combined electric field and excitonic effects. Notably, with these, the system retains its massless Dirac-like bands characteristic at finite energy. However, introducing a dopant still leads to a metallic phase, but the Dirac-like bands become massive. Considering all these effects, the system ultimately reaches a semiconducting phase with massive Dirac-like bands. These results hold significance for optoelectronic applications.

Tunable Electronic Properties, Carrier Mobility, and Contact Characteristics in Type-II BSe/Sc2CF2 Heterostructures toward Next-Generation Optoelectronic Devices.

Conducting heterostructures have emerged as a promising strategy to enhance physical properties and unlock the potential application of such materials. Herein, we conduct and investigate the electronic and transport properties of the BSe/Sc2CF2 heterostructure using first-principles calculations. The BSe/Sc2CF2 heterostructure is structurally and thermodynamically stable, indicating that it can be feasible for further experiments. The BSe/Sc2CF2 heterostructure exhibits a semiconducting behavior with an indirect band gap and possesses type-II band alignment. This unique alignment promotes efficient charge separation, making it highly promising for device applications, including solar cells and photodetectors. Furthermore, type-II band alignment in the BSe/Sc2CF2 heterostructure leads to a reduced band gap compared to the individual BSe and Sc2CF2 monolayers, leading to enhanced charge carrier mobility and light absorption. Additionally, the generation of the BSe/Sc2CF2 heterostructure enhances the transport properties of the BSe and Sc2CF2 monolayers. The electric fields and strains can modify the electronic properties, thus expanding the potential application possibilities. Both the electric fields and strains can tune the band gap and lead to the type-II to type-I conversion in the BSe/Sc2CF2 heterostructure. These findings shed light on the versatile nature of the BSe/Sc2CF2 heterostructure and its potential for advanced nanoelectronic and optoelectronic devices.

On the impact of adsorbed gas molecules on the anisotropic electro-optical properties of ß12-borophene.

We theoretically study the role of adsorbed gas molecules on the electronic and optical properties of monolayer ß12-borophene with {a,b,c,d,e} atoms in its unit cell. We focus our attention on molecules NH3, NO, NO2, and CO, which provide additional states permitted by the host electrons. Utilizing the six-band tight-binding model based on an inversion symmetry (between {a,e} and {b,d} atoms) and the Kubo formalism, we survey the anisotropic electronic dispersion and the optical multi-interband spectrum produced by molecule-boron coupling. We consider the highest possibilities for the position of molecules on the boron atoms. For molecules on {a,e} atoms, the inherent metallic phase of ß12-borophene becomes electron-doped semiconducting, while for molecules on {b,d} and c atoms, the metallic phase remains unchanged. For molecules on {a,e} and {b,d} atoms, we observe a redshift (blueshift) optical spectrum for longitudinal/transverse (Hall) component, while for molecules on c atoms, we find a redshift (blueshift) optical spectrum for longitudinal (transverse/Hall) component. We expect that this study provides useful information for engineering field-effect transistor-based gas sensors.

Strain-induced phase transitions and high carrier mobility in two-dimensional Janus MGeSN2 (M = Ti, Zr, and Hf) structures: first-principles calculations.

In this study, we construct new 2D Janus MGeSN2 (M = Ti, Zr, and Hf) monolayers and systematically investigate their electronic band structures under applied biaxial strain. Their crystal lattice and electronic as well as transport properties are also examined based on the first-principles calculations and deformation potential theory. The results show that the MGeSN2 structures have good dynamical and thermal stability, and their elastic constants satisfy the criteria of Born-Huang also indicating the good mechanical stability of these materials for experimental synthesis. Our calculated results indicate that the TiGeSN2 monolayer exhibits indirect-bandgap semiconductor characteristics whereas the ZrGeSN2 and HfGeSN2 monolayers exhibit direct-bandgap semiconductor characteristics. Importantly, the biaxial strain shows significant influences on the electronic energy band structures of the monolayers in the presence of a phase transition from semiconductor to metal, which is an important feature of these materials for their application in electronic devices. All three structures exhibit anisotropic carrier mobility in both x and y transport directions, suggesting their great potential for application in electronic devices.

Moderate direct band-gap energies and high carrier mobilities of Janus XWSiP2 (X = S, Se, Te) monolayers via first-principles investigation.

Two-dimensional (2D) Janus materials with extraordinary properties are promising candidates for utilization in advanced technologies. In this study, new 2D Janus XWSiP2 (X = S, Se, Te) monolayers were constructed and their properties were systematically analyzed by using first-principles calculations. All three structures of SWSiP2, SeWSiP2, and TeWSiP2 exhibit high energetic stability for the experimental fabrication with negative and high Ecoh values, the elastic constants obey the criteria of Born-Huang, and no imaginary frequency exists in the phonon dispersion spectra. The calculated results from the PBE and HSE06 approaches reveal that the XWSiP2 are semiconductors with moderate direct band-gaps varying from 1.01 eV to 1.06 eV using the PBE method, and 1.39 eV to 1.44 eV using the HSE06 method. In addition, the electronic band structures of the three monolayers are significantly affected by the applied strains. Interestingly, the transitions from a direct to indirect semiconductor are observed for different biaxial strains εb. The transport parameters including the carrier mobility values along the x direction µx and y direction µy were also calculated to study the transport properties of the XWSiP2. The results indicate that the XWSiP2 monolayers not only have high carrier mobilities but also anisotropy in the transport directions for both holes and electrons. Together with the moderate and tunable energy gaps, the XWSiP2 materials are found to be potential candidates for application in the photonic, photovoltaic, optoelectronic, and electronic fields.

Two-dimensional Janus MGeSiP4 (M = Ti, Zr, and Hf) with an indirect band gap and high carrier mobilities: first-principles calculations.

Novel Janus materials have attracted broad interest due to the outstanding properties created by their out-of-plane asymmetry, with increasing theoretical exploration and more reports of successful fabrication in recent years. Here, we construct and explore the crystal structures, stabilities, electronic band structures, and transport properties - including carrier mobilities - of two-dimensional Janus MGeSiP4 (M = Ti, Zr, or Hf) monolayers based on density functional theory calculations. From the cohesive energies, elastic constants, and phonon dispersion calculations, the monolayers are confirmed to exhibit structural stability with high feasibility for experimental synthesis. All the structures are indirect band-gap semiconductors with calculated band-gap energies in the range of 0.77 eV to 1.01 eV at the HSE06 (Heyd-Scuseria-Ernzerhof) level. Interestingly, by applying external biaxial strain, a semiconductor to metal phase transition is observed for the three Janus structures. This suggests potential for promising applications in optoelectronic and electromechanical devices. Notably, the MGeSiP4 monolayers show directionally anisotropic carrier mobility with a high electron mobility of up to 2.72 × 103 cm2 V-1 s-1 for the ZrGeSiP4 monolayer, indicating advantages for applications in electronic devices. Hence, the presented results reveal the novel properties of the 2D Janus MGeSiP4 monolayers and demonstrate their great potential applications in nanoelectronic and/or optoelectronic devices. This investigation could stimulate further theoretical and experimental studies on these excellent materials and motivate further explorations of new members of this 2D Janus family.

Rashba-type spin splitting and transport properties of novel Janus XWGeN2 (X = O, S, Se, Te) monolayers.

We discuss and examine the stability, electronic properties, and transport characteristics of asymmetric monolayers XWGeN2 (X = O, S, Se, Te) using ab initio density functional theory. All four monolayers of quintuple-layer atomic Janus XWGeN2 are predicted to be stable and they are all indirect semiconductors in the ground state. When the spin-orbit coupling (SOC) is included, a large spin splitting at the K point is found in XWGeN2 monolayers, particularly, a giant Rashba-type spin splitting is observed around the Γ point in three structures SWGeN2, SeWGeN2, and TeWGeN2. The Rashba parameters in these structures are directionally isotropic along the high-symmetry directions Γ-K and Γ-M and the Rashba constant αR increases as the X element moves from S to Te. TeWGeN2 has the largest Rashba energy up to 37.4 meV (36.6 meV) in the Γ-K (Γ-M) direction. Via the deformation potential method, we calculate the carrier mobility of all four XWGeN2 monolayers. It is found that the electron mobilities of OWGeN2 and SWGeN2 monolayers exceed 200 cm2 V-1 s-1, which are suitable for applications in nanoelectronic devices.

Mexican-hat dispersions and high carrier mobility of γ-SnX (X = O, S, Se, Te) single-layers: a first-principles investigation.

The shape of energy dispersions near the band-edges plays a decisive role in the transport properties, especially the carrier mobility, of semiconductors. In this work, we design and investigate the γ phase of tin monoxide and monochalcogenides γ-SnX (X = O, S, Se, and Te) through first-principles simulations. γ-SnX is found to be dynamically stable with phonon dispersions containing only positive phonon frequencies. Due to the hexagonal atomic lattice, the mechanical properties of γ-SnX single-layers are directionally isotropic and their elastic constants meet Born's criterion for mechanical stability. Our calculation results indicate that all four single-layers of γ-SnX are semiconductors with the Mexican-hat dispersions. The biaxial strain not only greatly changes the electronic structures of the γ-SnX single-layers, but also can cause a phase transition from semiconductor to metal. Meanwhile, the effects of an electric field on the electron states of γ-SnX single-layers are insignificant. γ-SnX structures have high electron mobility and their electron mobility is highly directional isotropic along the two transport directions x and y. The findings not only initially introduce the γ phase of group IV-VI compounds, but also serve as a premise for further studies on this material family with potential applications in the future, both theoretically and experimentally.

Stark and Zeeman effects on the topological phase and transport properties of topological crystalline insulator thin films.

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.

Effects of different surface functionalization on the electronic properties and contact types of graphene/functionalized-GeC van der Waals heterostructures.

Constructing vertical heterostructures by placing graphene (Gr) on two-dimensional materials has recently emerged as an effective way to enhance the performance of nanoelectronic and optoelectronic devices. In this work, first principles calculations are employed to explore the structural and electronic properties of Gr/GeC and Gr/functionalized-GeC by H/F/Cl surface functionalization. Our results imply that the electronic properties of the Gr, GeC and all functionalized-GeC monolayers are well preserved in Gr/GeC and Gr/functionalized-GeC heterostructures, and the Gr/GeC heterostructure forms a p-type Schottky contact. Interestingly, we find that the p-type Schottky contact in Gr/GeC can be converted into the n-type one and into an n-type ohmic contact by H/F/Cl surface functionalization to form Gr/functionalized-GeC heterostructures. Furthermore, we find that electric fields and strain engineering can change both the Schottky barrier heights and the contact types of the Gr/functionalized-GeC vdWHs. These findings suggest that Gr/functionalized-GeC heterostructures can be considered as a promising candidate for designing high-performance optoelectronic and nanoelectronic devices.

Electronic and optical properties of a Janus SnSSe monolayer: effects of strain and electric field.

In this paper, detailed investigations of the electronic and optical properties of a Janus SnSSe monolayer under a biaxial strain and electric field using ab initio methods are presented. Our calculations indicate that the Janus SnSSe monolayer is a semiconductor with an indirect band gap larger/lower than that of the SnSe2/SnS2 monolayer. To obtain accurate estimates of the band gap, both Perdew-Burke-Ernzerhof (PBE) and Heyd-Scuseria-Ernzerhof (HSE06) hybrid functionals have been used and the effect of spin-orbit coupling has also been included. While the influence of the electric field on the electronic and optical properties of the Janus SnSSe monolayer is quite weak, biaxial strain plays a key role in controlling these properties. The Janus SnSSe monolayer has a wide absorption spectrum, from visible light to the ultraviolet region. At equilibrium, the maximum absorption coefficient of the monolayer is up to 11.152 × 104 cm-1 in the ultraviolet region and it can be increased by strain engineering. With high absorption intensity in the visible light area and being able to tune the absorbance by strain, the Janus SnSSe monolayer becomes a promising material for applications in optoelectronic devices.

Enhanced anisotropic electrical conductivity of perturbed monolayer ß12-borophene.

ß12-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 ß12-borophene is presented. As a direct manner to judge the electronic features of pristine and perturbed monolayer ß12-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 ß12-borophene.

Tailoring the structural and electronic properties of an SnSe2/MoS2 van der Waals heterostructure with an electric field and the insertion of a graphene sheet.

van der Waals heterostructures (vdWHs), obtained by vertically stacking different two-dimensional (2D) layered materials are being considered intensively as potential materials for nanoelectronic and optoelectronic devices because they can show the most potential advantages of individual 2D materials. Here, we construct the SnSe2/MoS2 vdWH and investigate its electronic and optical properties using first-principles calculations. We find that the band structures of both MoS2 and SnSe2 monolayers are well kept in the SnSe2/MoS2 vdWH because of their weakly interacting features via vdW interaction. The SnSe2/MoS2 vdWH forms a type-I band alignment and exhibits an indirect semiconductor band gap of 0.45 eV. The type-I band alignment makes the SnSe2/MoS2 vdWH a promising material for optoelectronic nanodevices, such as light emitting diodes because of ultra-fast recombination of electrons and holes. Moreover, the band gap and band alignment of the SnSe2/MoS2 vdWH can be tailored by the electric field and the insertion of a graphene sheet. After applying an electric field, type-I to type-II and semiconductor to metal transitions can be achieved in the SnSe2/MoS2 vdWH. Besides, when a graphene sheet is inserted into the SnSe2/MoS2 vdWH to form three stacking types of G/SnSe2/MoS2, SnSe2/G/MoS2 and SnSe2/MoS2/G, the p-type semiconductor of the SnSe2/MoS2 vdWH is converted to an n-type Ohmic contact. These findings provide theoretical guidance for designing future nanoelectronic and optoelectronic devices based on the SnSe2/MoS2 vdWH.

Band alignment and optical features in Janus-MoSeTe/X(OH)2 (X = Ca, Mg) van der Waals heterostructures.

van der Waals heterostructures can be effectively used to enhance the electronic and optical properties and extend the application range of two-dimensional materials. Here, we construct for the first time MoSeTe/X(OH)2 (X = Ca, Mg) heterostructures and investigate their electronic and optical properties as well as the relative orientation of these layers with respect to each other and the effects of an electric field. Our results show that in the MoSeTe/X(OH)2 heterostructures, the Janus MoSeTe monolayer is bonded to the X(OH)2 layer via weak van der Waals forces. Owing to different kinds of chalcogen Se and Te atoms in both sides of Janus MoSeTe, there exist two main stacking types of the MoSeTe/X(OH)2 heterostructures, that are MoSeTe-Se/X(OH)2 and MoSeTe-Te/X(OH)2 heterostructures. Interestingly, the Se- and Te-interface can induce straddling type-II and type-I band alignments. The MoSeTe-Se/X(OH)2 heterostructure exhibits a type-II band alignment, thus endowing it with a potential ability to separate photogenerated electrons and holes. Whereas, the MoSeTe-Te/Ca(OH)2 heterostructure displays a type-I band alignment, which may result in an ultrafast recombination between electrons and holes, making the MoSeTe-Te/Ca(OH)2 heterostructure a suitable material for optoelectronic applications. The MoSeTe/X(OH)2 heterostructures show an isotropic behavior in the low energy region while an anisotropic behaviour in the high photon energy region. The dielectric function of the MoSeTe-Te/Ca(OH)2 heterostructure is high at low photon energy relative to other heterostructures verifying it to have a good optical absorption. Furthermore, the band gap values and band alignment of the MoSeTe/X(OH)2 heterostructures can be modulated by applying an electric field, which induces semiconductor-to-metal and type-I(II) to type-II(I) band alignment. These results demonstrate that the MoSeTe/X(OH)2 heterostructures are promising candidates for optoelectronic and photovoltaic nanodevices.

Interlayer coupling and electric field tunable electronic properties and Schottky barrier in a graphene/bilayer-GaSe van der Waals heterostructure.

In this work, using density functional theory we investigated systematically the electronic properties and Schottky barrier modulation in a multilayer graphene/bilayer-GaSe heterostructure by varying the interlayer spacing and by applying an external electric field. At the equilibrium state, the graphene is bound to bilayer-GaSe by a weak van der Waals interaction with the interlayer distance d of 3.40 Å with the binding energy per carbon atom of -37.71 meV. The projected band structure of the graphene/bilayer-GaSe heterostructure appears as a combination of each band structure of graphene and bilayer-GaSe. Moreover, a tiny band gap of about 10 meV is opened at the Dirac point in the graphene/bilayer-GaSe heterostructure due to the sublattice symmetry breaking. The band gap opening in graphene makes it suitable for potential applications in nanoelectronic and optoelectronic devices. The graphene/bilayer-GaSe heterostructure forms an n-type Schottky contact with the Schottky barrier height of 0.72 eV at the equilibrium interlayer spacing. Furthermore, a transformation from the n-type to p-type Schottky contact could be performed by decreasing the interlayer distance or by applying an electric field. This transformation is observed when the interlayer distance is smaller than 3.30 Å, or when the applied positive external electric field is larger than 0.0125 V Å-1. These results are very important for designing new electronic Schottky devices based on graphene and other 2D semiconductors such as a graphene/bilayer-GaSe heterostructure.

Structural and electronic properties of a van der Waals heterostructure based on silicene and gallium selenide: effect of strain and electric field.

Combining van der Waals heterostructures by stacking different two-dimensional materials on top of each other layer-by-layer can enhance their desired properties and greatly extend the applications of the parent materials. In this work, by means of first principles calculations, we investigate systematically the structural and electronic properties of six different stacking configurations of a Si/GaSe heterostructure. The effect of biaxial strain and electric field on the electronic properties of the most energetically stable configuration of the Si/GaSe heterostructure has also been discussed. At the equilibrium state, the electronic properties of the Si/GaSe heterostructure in all its stacking configurations are well kept as compared with that of single layers owing to their weak van der Waals interactions. Interestingly, we find that a sizable band gap is opened at the Dirac K point of silicene in the Si/GaSe heterostructure, which could be further controlled by biaxial strain or electric field. These findings open up a possibility for designing silicene-based electronic devices, which exhibit a controllable band gap. Furthermore, the Si/GaSe heterostructure forms an n-type Schottky contact with a small Schottky barrier height of 0.23 eV. A transformation from the n-type Schottky contact to a p-type one, or from the Schottky contact to an ohmic contact may occur in the Si/GaSe heterostructure when strain or an electric field is applied.

Theoretical prediction of electronic properties and contact barriers in a metal/semiconductor NbS2/Janus MoSSe van der Waals heterostructure.

The emergence of van der Waals (vdW) heterostructures, which consist of vertically stacked two-dimensional (2D) materials held together by weak vdW interactions, has introduced an innovative avenue for tailoring nanoelectronic devices. In this study, we have theoretically designed a metal/semiconductor heterostructure composed of NbS2 and Janus MoSSe, and conducted a thorough investigation of its electronic properties and the formation of contact barriers through first-principles calculations. The effects of stacking configurations and the influence of external electric fields in enhancing the tunability of the NbS2/Janus MoSSe heterostructure are also explored. Our findings demonstrate that the NbS2/MoSSe heterostructure is not only structurally and thermally stable but also exfoliable, making it a promising candidate for experimental realization. In its ground state, this heterostructure exhibits p-type Schottky contacts characterized by small Schottky barriers and low tunneling barrier resistance, showing its considerable potential for utilization in electronic devices. Additionally, our findings reveal that the electronic properties, contact barriers and contact types of the NbS2/MoSSe heterostructure can be tuned by applying electric fields. A negative electric field leads to a conversion from a p-type Schottky contact to an n-type Schottky contact, whereas a positive electric field gives rise to a transformation from a Schottky into an ohmic contact. These insights offer valuable theoretical guidance for the practical utilization of the NbS2/MoSSe heterostructure in the development of next-generation electronic and optoelectronic devices.

Two-dimensional Janus Si2OX (X = S, Se, Te) monolayers as auxetic semiconductors: theoretical prediction.

The auxetic materials have exotic mechanical properties compared to conventional materials, such as higher indentation resistance, more superior sound absorption performance. Although the auxetic behavior has also been observed in two-dimensional (2D) nanomaterials, to date there has not been much research on auxetic materials in the vertical asymmetric Janus 2D layered structures. In this paper, we explore the mechanical, electronic, and transport characteristics of Janus Si2OX (X = S, Se, Te) monolayers by first-principle calculations. Except for the Si2OTe monolayer, both Si2OS and Si2OSe are found to be stable. Most importantly, both Si2OS and Si2OSe monolayers are predicted to be auxetic semiconductors with a large negative Poisson's ratio. The auxetic behavior is clearly observed in the Janus Si2OS monolayer with an extremely large negative Poisson's ratio of -0.234 in the x axis. At the equilibrium state, both Si2OS and Si2OSe materials exhibit indirect semiconducting characteristics and their band gaps can be easily altered by the mechanical strain. More interestingly, the indirect-direct bandgap phase transitions are observed in both Si2OS and Si2OSe monolayers when the biaxial strains are introduced. Further, the studied Janus structures also exhibit remarkably high electron mobility, particularly along the x direction. Our findings demonstrate that Si2OS and Si2OSe monolayers are new auxetic materials with asymmetric structures and show their great promise in electronic and nanomechanical applications.

A first-principles prediction of novel Janus ZrGeZ3H (Z = N, P, and As) monolayers: Raman active modes, piezoelectric responses, electronic properties, and carrier mobility.

In this article, an attempt is made to explore new materials for applications in piezoelectric and electronic devices. Based on density functional theory calculation, we construct three Janus ZrGeZ3H (Z = N, P, and As) monolayers and study their stability, piezoelectricity, Raman response, and carrier mobility. The results from phonon dispersion spectra, ab initio molecular dynamics simulation, and elastic coefficients confirm the structural, thermal, and mechanical stability of these proposed structures. The ZrGeZ3H monolayers are indirect band gap semiconductors with favourable band gap energy of 1.15 and 1.00 eV for the ZrGeP3H and ZrGeAs3H, respectively, from Heyd-Scuseria-Ernzerhof functional method. It is found that the Janus ZrGeZ3H monolayers possess both in-plane and out-of-plane piezoelectric coefficients, revealing that they are potential piezoelectric candidates. In addition, the carrier mobilities of electrons and holes along transport directions are anisotropic. Notably, the ZrGeP3H and ZrGeAs3H monolayers have high electron mobility of 3639.20 and 3408.37 cm2 V-1 s-1, respectively. Our findings suggest the potential application of the Janus ZrGeZ3H monolayers in the piezoelectric and electronic fields.

Quantum magneto-transport properties of monolayers MoSi2N4, WSi2N4, and MoSi2As4.

We study the transport properties of monolayers MoSi2N4, WSi2N4, and MoSi2As4in a perpendicular magnetic field. The Landau level (LL) band structures including spin and exchange field effects are derived and discussed using a low-energy effective model. We show that the LLs band structures of these materials are similar to those of phosphorene and transition-metal dichalcogenides rather than graphene or silicene. The combination of strong spin-orbit coupling and exchange fields reduces the degradation of the LLs, leading to new plateaus in the Hall conductivity and Hall resistivity and new peaks in the longitudinal conductivity and longitudinal resistivity. The effect of the exchange field, carrier density, and LLs band structure on the conductivities and resistivities have been investigated. At high temperatures, the steps in Hall conductivity and resistivity plateaus disappear and reduce to their corresponding classical forms.