Band Alignment of 2D Semiconductors for Designing Heterostructures with Momentum Space Matching

Abstract

We present a comprehensive study of the band alignments of two-dimensional (2D) semiconducting materials and highlight the possibilities of forming momentum-matched type I, II and III heterojunctions; an enticing possibility being atomic heterostructures where the constituent monolayers have band edges at the zone center. Our study, which includes the Group IV and III-V compound monolayer materials, Group V elemental monolayer materials, transition metal dichalcogenides (TMD) and transition metal trichalcogenides (TMT) reveals that almost half of these materials have conduction and/or valence band edges residing at the zone center. Using first-principles density functional calculations, we present the type of the heterojunction for 903 different possible combination of these 2D materials which establishes a periodic table of heterojunctions.