Strain-Tunable Electronic Properties and Band Alignments in GaTe/C₂N Heterostructure: a First-Principles Calculation.

ABSTRACT: Recently, GaTe and C₂N monolayers have been successfully synthesized and show fascinating electronic and optical properties. Such hybrid of GaTe with C₂N may induce new novel physical properties. In this work, we perform ab initio simulations on the structural, electronic, and optical properties of the GaTe/C₂N van der Waals (vdW) heterostructure. Our calculations show that the GaTe/C₂N vdW heterostructure is an indirect-gap semiconductor with type-II band alignment, facilitating an effective separation of photogenerated carriers. Intriguingly, it also presents enhanced visible-UV light absorption compared to its components and can be tailored to be a good photocatalyst for water splitting at certain pH by applying vertical strains. Further, we e

SUBMITTER: Li XH 

PROVIDER: S-EPMC6158146 | biostudies-literature | 2018 Sep

REPOSITORIES: biostudies-literature