Simple linear response model for predicting energy band alignment of two-dimensional vertical heterostructures

Cataloguing MoSi2N4 and WSi2N4 van der Waals Heterostructures: An Exceptional Material Platform for Excitonic Solar Cell Applications

“…The band alignment diagrams of the 25 types of 2D monolayers considered in this work are shown in Figure 2A which provides a qualitative understanding on the contact type and band alignment formation via Anderson rule (AR) which does not include any interface interaction effect. [80] Due to the finite interaction between the two constituent monolayers, [81] AR may no longer be valid in vdWHs with sizable interlayer coupling and interface dipole. [82,83] As shown in Figure 2B, AR remains valid for most of the metallic TMDC, graphene, InSe, hBN, and MA 2 Z 4 family due to their weak coupling nature.…”