Electronic and Optical Properties of 2D Heterostructure Bilayers of Graphene, Borophene and 2D Boron Carbides from First Principles.

ABSTRACT: In the present work the atomic, electronic and optical properties of two-dimensional graphene, borophene, and boron carbide heterojunction bilayer systems (Graphene-BC₃, Graphene-Borophene and Graphene-B₄C₃) as well as their constituent monolayers are investigated on the basis of first-principles calculations using the HSE06 hybrid functional. Our calculations show that while borophene is metallic, both monolayer BC₃ and B₄C₃ are indirect semiconductors, with band-gaps of 1.822 eV and 2.381 eV as obtained using HSE06. The Graphene-BC₃ and Graphene-B₄C₃ bilayer heterojunction systems maintain the Dirac point-like character of graphene at the K-point with the opening of a very small gap (20-50

SUBMITTER: Niu L 

PROVIDER: S-EPMC11510170 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature