Prediction of hydrogenated group IV-V hexagonal binary monolayers.

ABSTRACT: Group IV and V monolayers are very crucial 2D materials for their high carrier mobilities, tunable band gaps, and optical linear dichroism. Very recently, a novel group IV-V binary compound, [Formula: see text], has been synthesized on silicon substrate, and has shown very interesting electronic properties. Further investigations have revealed that the monolayer would be stable in freestanding form by hydrogenation. Inspired by this, by means of first-principles calculations, we systematically predict and investigate eight counterparts of [Formula: see text], namely [Formula: see text], [Formula: see text], [Formula: see text], [Formula: see text], [Formula: see text], [Formula: see text], [Formula: see text], and [Formula: see text]. The cohesive energies, phonon dispersions, and AIMD cal

SUBMITTER: Mohebpour MA 

PROVIDER: S-EPMC7486411 | biostudies-literature | 2020 Sep

REPOSITORIES: biostudies-literature