Rational Design of ZnO/Sc₂CF₂ Heterostructure with Tunable Electronic Structure for Water Splitting: A First-Principles Study.

ABSTRACT: Heterostructures are highly promising photocatalyst candidates for water splitting due to their advanced properties than those of pristine components. The ZnO/Sc₂CF₂ heterostructure was designed in this work, and its electronic structure was investigated to explore its potential for water splitting. The assessments of binding energy, phonon spectrum, ab initio molecular dynamics, and elastic constants provide strong evidence for its stability. The ZnO/Sc₂CF₂ heterostructure has an indirect band gap of 1.93 eV with a type-Ⅰ band alignment. The electronic structure can be modified with strain, leading to a transition in band alignment from type-Ⅰ to type-Ⅱ. The heterostructure is suitable for water splitting since its VBM and CBM stride over the re

SUBMITTER: Tang Y 

PROVIDER: S-EPMC11477741 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature