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Two-dimensional (2D) piezoelectric nanomaterials have widely been studied recently due to their promise for various applications in technology. Investigation of vertical piezoelectricity will contribute to a deeper understanding of the intrinsic mechanism of piezoelectric effects in the 2D structures. In this paper, we report a first-principle study for the structural, electronic, piezoelectric, and transport properties of new-designed Janus WSi Z 3 H (Z = N, P, and As) monolayers. The structural stability of WSi Z 3 H is theoretically confirmed based on the energetic, phonon dispersion, and also elastic analyses. At the ground state, while WSiN 3 H is an indirect semiconductor, both WSiP 3 H and WSiAs 3 H are predicted to be direct semiconductors with smaller bandgaps. When the spin-orbit coupling effects are taken into account, a large valley spin splitting is observed at the K point of WSi Z 3 H materials. Interestingly, a giant Rashba spin splitting is found in WSiP 3 H and WSiAs 3 H with Rashba constant α R up to 770.91 meV Å. Additionally, our first-principles study indicates that Janus WSi Z 3 H monolayers are piezoelectric semiconductors with high out-of-plane piezoelectric coefficient | d 31 | , up to 0.15 pm/V, due to the broken mirror symmetry. Besides, with high electron mobilities and also possessing direct band gaps, WSiP 3 H and WSiAs 3 H monolayers are favorable for applications in optoelectronics. [ABSTRACT FROM AUTHOR]

In this paper, we investigate the optical response of the PbBiI single-layer by developing a strain-induced Kane–Mele model from Peierls substitution and by employing the Kubo formula at low temperatures. We address three different regimes of uniform and non-uniform classes created by tuning the strength of the strain. From a detailed analysis of the electronic band structure, we find that the Rashba spin splitting gap is destroyed with strain, while the bulk gap slightly changes. We also find that interband optical transitions exhibit a blueshift spectrum with strain. Interestingly, all these findings are independent of the regime and class of strain. However, our simulations show that only the non-uniform class of strain leads to anisotropic optical conductivity. These results enhance optoelectronic applications of low-dimensional materials. [ABSTRACT FROM AUTHOR]

In this work, using the compact density matrix approach, we study the linear and nonlinear magneto-optical properties of monolayer molybdenum disulfide (MoS2) via an investigation of the absorption coefficients (MOACs) and refractive index changes (RICs). The results are presented as functions of photon energy and external magnetic field. Our results show that the MOACs and the RICs appear as a series of peaks in the inter-band transitions between Landau levels, while the intra-band transitions result in only one peak. Because of the strong spin-orbit coupling, the peaks caused by the spin-up and -down states are different. With the increase in the magnetic field, both MOACs and RICs give a blue-shift and reduce in their amplitudes. These results suggest a potential application of monolayer MoS2 in the optoelectronic technology, magneto-optical, valleytronic, and spintronic devices. [ABSTRACT FROM AUTHOR]

In this work, we theoretically investigate electronic properties of GaSe MoS2 and GaS MoSe2 heterojunctions using density functional theory based on first-principles calculations. The results show that both GaSe MoS2 and GaS MoSe2 heterojunctions are characterized by the weak vdW interactions with a corresponding interlayer distance of 3.45 Å and 3.54 Å, and the binding energy of −0.16 eV per GaSe GaS cell. Furthermore, one can observe that both the GaSe MoS2, and GaS MoSe2 heterojunctions are found to be indirect band gap semiconductors with a corresponding band gap of 1.91 eV and 1.23 eV, respectively. We also find that the band gaps of these semiconductors belong to type II band alignment. A type–II band alignment in both GaSe MoS2 and GaS MoSe2 heterojunctions open their potential applications as novel materials such as in designing and fabricating new generation of photovoltaic and optoelectronic devices. [ABSTRACT FROM AUTHOR]

In this work, using the compact density matrix approach, we study the linear and nonlinear magneto-optical properties of monolayer molybdenum disulfide (MoS2) via an investigation of the absorption coefficients (MOACs) and refractive index changes (RICs). The results are presented as functions of photon energy and external magnetic field. Our results show that the MOACs and the RICs appear as a series of peaks in the inter-band transitions between Landau levels, while the intra-band transitions result in only one peak. Because of the strong spin-orbit coupling, the peaks caused by the spin-up and -down states are different. With the increase in the magnetic field, both MOACs and RICs give a blue-shift and reduce in their amplitudes. These results suggest a potential application of monolayer MoS2 in the optoelectronic technology, magneto-optical, valleytronic, and spintronic devices. [ABSTRACT FROM AUTHOR]