Two-dimensional hydrogenated buckled gallium arsenide: an ab initio study
| Autor: | C. Espejo, Jagger Rivera-Julio, Rafael González-Hernández, Alvaro González-García, M V Milośević, William López-Pérez, François M. Peeters |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2020 |
| Předmět: |
Materials science
Band gap Physics Ab initio Gallium nitride 02 engineering and technology 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Molecular physics Gallium arsenide symbols.namesake chemistry.chemical_compound chemistry Boron nitride Metastability 0103 physical sciences symbols General Materials Science Density functional theory van der Waals force 010306 general physics 0210 nano-technology |
| Zdroj: | Journal of physics : condensed matter |
| ISSN: | 0953-8984 |
| Popis: | First-principles calculations have been carried out to investigate the stability, structural and electronic properties of two-dimensional (2D) hydrogenated GaAs with three possible geometries: chair, zigzag-line and boat configurations. The effect of van der Waals interactions on 2D H-GaAs systems has also been studied. These configurations were found to be energetic and dynamic stable, as well as having a semiconducting character. Although 2D GaAs adsorbed with H tends to form a zigzag-line configuration, the energy differences between chair, zigzag-line and boat are very small which implies the metastability of the system. Chair and boat configurations display a [Formula: see text]-[Formula: see text] direct bandgap nature, while pristine 2D-GaAs and zigzag-line are indirect semiconductors. The bandgap sizes of all configurations are also hydrogen dependent, and wider than that of pristine 2D-GaAs with both PBE and HSE functionals. Even though DFT-vdW interactions increase the adsorption energies and reduce the equilibrium distances of H-GaAs systems, it presents, qualitatively, the same physical results on the stability and electronic properties of our studied systems with PBE functional. According to our results, 2D buckled gallium arsenide is a good candidate to be synthesized by hydrogen surface passivation as its group III-V partners 2D buckled gallium nitride and boron nitride. The hydrogenation of 2D-GaAs tunes the bandgap of pristine 2D-GaAs, which makes it a potential candidate for optoelectronic applications in the blue and violet ranges of the visible electromagnetic spectrum. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|