Cataloguing MoSi$_2$N$_4$ and WSi$_2$N$_4$ van der Waals Heterostructures: An Exceptional Material Platform for Excitonic Solar Cell Applications

Theoretical design of two-dimensional AMInP2X3Y3 (AM = Li, Na, K; X/Y = S, Se, Te) monolayers for highly efficient excitonic solar cells

“…Nevertheless, these potential donor materials need to pair with suitable acceptor materials to build the high-performing heterojunction solar cells, where we adopted a three-step screening procedure. We first selected 37 2D semiconductors with appropriate band gap and band edge positions that can potentially form type II heterojunctions with these potential donor materials at the HSE06 level through literature survey 5,6,15,[60][61][62] and 2D materials database 63 searching. Then the band structures of these screened semiconductors were recalculated at the HSE06 + SOC level and aligned according to the vacuum level.…”