Stacking effects in van der Waals heterostructures of blueP and Janus XYO (X = Ti, Zr, Hf: Y = S, Se) monolayers.

ABSTRACT: Using first-principles calculations, the geometry, electronic structure, optical and photocatalytic performance of blueP and XYO (X = Ti, Zr, Hf; Y = S, Se) monolayers and their corresponding van der Waal heterostructures in three possible stacking patterns, are investigated. BlueP and XYO (X = Ti, Zr, Hf; Y = S, Se) monolayers are indirect bandgap semiconductors. A tensile strain of 8(10)% leads to TiSeO(ZrSeO) monolayers transitioning to a direct bandgap of 1.30(1.61) eV. The calculated binding energy and AIMD simulation show that unstrained(strained) blueP and XYO (X = Ti, Zr, Hf; Y = S, Se) monolayers and their heterostructures are thermodynamically stable. Similar to the corresponding monolayers, blueP-XYO (X = Ti, Zr, Hf: Y = S, Se) vdW heterostructures in three possible stacking pat

SUBMITTER: Alam Q 

PROVIDER: S-EPMC8696924 | biostudies-literature | 2021 Mar

REPOSITORIES: biostudies-literature