Jawad El Hamdaoui

Using first-principle calculations, we investigate the impact of strain on the electronic structures and effective masses of Janus WSTe and MoSTe monolayers. The calculations were performed using the QUANTUM-ESPRESSO package, employing the PBE and HSE06 functionals. Our results demonstrate that strain fundamentally changes the electronic structures of the Janus WSTe and MoSTe monolayers. We observe that deformation causes a shift in the maxima and minima of the valence and conduction bands, respectively. We find that the effective electrons and hole masses of MoSTe and WSTe can be changed by deformation. In addition, the strain’s effect on carrier mobility is also investigated in this work via the deformation potential theory.

This study investigates the electronic properties of a single layer of the novel Janus material GeSnS2 using density functional theory. By utilizing the hybrid functional HSE06 in addition to the standard PBE approximation, the study aims to obtain accurate findings about how changes in strain and electric field affect the material’s electronic properties. The results of the study reveal that the bandgap energy of the GeSnS2 monolayer is 2.15 eV and that it exhibits an indirect bandgap behavior. The study also shows that by applying strain or an electric field, the bandgap of the material can be changed, which has significant implications for the material’s potential applications. The study found that when strain is applied, the bandgap changes significantly. Furthermore, the study discovered that the electric field has a slight effect on changing the bandgap of GeSnS2 monolayer when the electric field is changed from 0 to 8 V/nm, and a band shift occurs under certain conditions. The study provides valuable insight into the potential of GeSnS2 and opens the door for further research in this field.