Fundamental Properties of Hydrogen-Functionalized GaSe Monolayer.

ABSTRACT: Functionalization reveals potential opportunities for modifying essential properties and designing materials due to the strong interaction between functionalized atoms and the surface. Among them, hydrogenation possesses such a way to control electronic and optical characteristics. In this paper, the stability and transformed electronic, optical properties of H-functionalized GaSe in two cases (single and double sites) were reported that exhibit the effects of hydrogen functionalization via first-principles calculations. Formation energies suggest that H-functionalized GaSe systems are stable for construction. H-GaSe and 2H-GaSe display distinct properties based on the functionalized way (single- or double-site functionalization). Accordingly, H-GaSe is metallic, while 2H-GaSe belongs to a

SUBMITTER: Duyen Huynh TM 

PROVIDER: S-EPMC9535649 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature