First-principles study of direct and narrow band gap semiconducting β -CuGaO2
- Ames Lab. and Iowa State Univ., Ames, IA (United States). Dept. of Physics and Astronomy
Semiconducting oxides have attracted much attention due to their great stability in air or water and the abundance of oxygen. Recent success in synthesizing a metastable phase of CuGaO2 with direct narrow band gap opens up new applications of semiconducting oxides as absorber layer for photovoltaics. Using first-principles density functional theory calculations, we investigate the thermodynamic and mechanical stabilities as well as the structural and electronic properties of the β-CuGaO2 phase. Our calculations show that the β-CuGaO2 structure is dynamically and mechanically stable. The energy band gap is confirmed to be direct at the Γ point of Brillouin zone. In conclusion, the optical absorption occurs right at the band gap edge and the density of states near the valance band maximum is large, inducing an intense absorption of light as observed in experiment.
- Research Organization:
- Ames Lab., Ames, IA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Grant/Contract Number:
- AC02-07CH11358
- OSTI ID:
- 1249337
- Report Number(s):
- IS-J-8947
- Journal Information:
- Materials Research Express (Online), Vol. 2, Issue 4; ISSN 2053-1591
- Publisher:
- IOP PublishingCopyright Statement
- Country of Publication:
- United States
- Language:
- English
Web of Science
Similar Records
Sub-band-gap absorption in Ga2O3
Inter-band optoelectronic properties in quantum dot structure of low band gap III-V semiconductors