Structural, elastic, and electronic properties of chemically functionalized boron phosphide monolayer.

ABSTRACT: Surface functionalization is one of the useful techniques for modulating the mechanical and electronic properties of two-dimensional systems. In the present study, we investigate the structural, elastic, and electronic properties of hexagonal boron phosphide monolayer functionalized by Br and Cl atoms using first-principles predictions. Once surface-functionalized with Br/Cl atoms, the planar structure of BP monolayer is transformed to the low-buckled lattice with the bucking constant of about 0.6 Å for all four configurations of functionalized boron phosphide, i.e., Cl-BP-Cl, Cl-BP-Br, Br-BP-Cl, and Br-BP-Br. The stability of functionalized BP monolayers is confirmed via their phonon spectra analysis and ab initio molecular dynamics simulations. Our calculations indic

SUBMITTER: Vu TV 

PROVIDER: S-EPMC8695274 | biostudies-literature | 2021 Feb

REPOSITORIES: biostudies-literature