Band alignment of monolayer CaP 3 , CaAs 3 , BaAs 3 and the role of p–d orbital interactions in the formation of conduction band minima

Recently, a number of new two-dimensional (2D) materials based on puckered phosphorene and arsenene have been predicted with moderate band gaps, good absorption properties and carrier mobilities superior to those of transition metal dichalcogenides. For heterojunction applications, it is important to know the relative band alignment of these new 2D materials. We report the band alignment of puckered CaP₃, CaAs₃ and BaAs₃ monolayers at the …