Electronic properties of hydrogenated silicene and germanene
Abstract
The electronic properties of hydrogenated silicene and germanene, so called silicane and germanane, respectively, are investigated using first-principles calculations based on density functional theory. Two different atomic configurations are found to be stable and energetically degenerate. Upon the adsorption of hydrogen, an energy gap opens in silicene and germanene. Their energy gaps are next computed using the HSE hybrid functional as well as the G0W0 many-body perturbation method. These materials are found to be wide band-gap semiconductors, the type of gap in silicane (direct or indirect) depending on its atomic configuration. Germanane is predicted to be a direct-gap material, independent of its atomic configuration, with an average energy gap of about 3.2 eV, this material thus being potentially interesting for optoelectronic applications in the blue/violet spectral range.
- Publication:
-
Applied Physics Letters
- Pub Date:
- May 2011
- DOI:
- 10.1063/1.3595682
- Bibcode:
- 2011ApPhL..98v3107H
- Keywords:
-
- ab initio calculations;
- adsorption;
- density functional theory;
- energy gap;
- germanium;
- hydrogen;
- many-body problems;
- perturbation theory;
- silicon;
- wide band gap semiconductors;
- 81.05.Hd;
- 71.15.Mb;
- 71.20.Nr;
- Other semiconductors;
- Density functional theory local density approximation gradient and other corrections;
- Semiconductor compounds