1. Fundamental Properties of Hydrogen-Functionalized GaSe Monolayer
- Author
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Thi My Duyen Huynh, Thi Dieu Hien Nguyen, and Ming-Fa Lin
- Subjects
General Chemical Engineering ,General Chemistry - 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 semiconductor. The magnetic configuration with ferro- and anti-ferromagnetic could be found in H- and 2H-functionalized cases through spin distribution, respectively. Especially, the chemical hybridized bonds of Se-H, Ga-Se, and Ga-Ga corresponding to s-sp
- Published
- 2022