The strain effect on the electronic properties of the MoSSe/WSSe van der Waals heterostructure: a first-principles study

Abstract

The structural, mechanical and electronic properties of the MoSSe/WSSe van der Waals (vdW) heterostructure under various degrees of horizontal and vertical strain are systematically investigated based on first-principles methods.

First-Principles Study of Electronic and Optical Properties of Two-Dimensional WSSe/BSe van der Waals Heterostructure with High Solar-to-Hydrogen Efficiency

“…The CBM of the BSe appears at the point M, while the VBM is located at the Γ point. In addition, all these findings are consistent with previous reports [50,51], which proves that our computational methods are accurate and reliable. Next, we constructed the heterostructure composed by WSSe and BSe monolayers.…”

Tunable electronic and magnetic properties of monolayer and bilayer Janus Cr2Cl3I3: a first-principles study

“…41,43,46 A deep understanding of the intrinsic physical mechanism of Janus chromium trihalides and practical methods to control their spin states are highly required. 48,49 Moreover, strain 33,50 and stacking order 19,33,[48][49][50][51][52] are widely used methods to modulate the tunneling magneto-resistances, 29,53 magneto-optical effects, 54 light scattering 31 and topological properties of materials. 15,55,56 In this article, using first-principles methods with vdW interaction corrections, [57][58][59] we investigate the geometric, magnetic, and electronic properties and stability of ML Janus Cr 2 Cl 3 I 3 using hybrid functional-HSE06.…”

Mechanical and electronic properties of graphitic carbon nitride (g-C3N4) under biaxial strain

“…5c). Previous studies [40,[42][43][44][45] on other 2D honeycomb materials have proven that the band gap calculated by DFT obeys similar strain-dependency, suggesting that the electronic properties can be effectively regulated by changing strain, and g-C 3 N 4 is so flexible that may have potential applications in flexible devices. In addition, we have also calculated the PBE high transition probabilities between the upper most valence band (VB) and the lowest conduction band (CB) of g-C 3 N 4 , which are shown by the squares of the dipole transition matrix elements [46], P 2 , at k points in Fig.…”