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Density functional study of $$\hbox {AgScO}_2$$ AgScO 2 : Electronic and optical properties
- Source :
- Pramana. 89
- Publication Year :
- 2017
- Publisher :
- Springer Science and Business Media LLC, 2017.
-
Abstract
- This paper focusses on the electronic and optical properties of scandium-based silver delafossite ( $$\hbox {AgScO}_2$$ ) semiconductor. The density functional theory (DFT) in the framework of full potential linearized augmented plane wave (FP-LAPW) scheme has been used for the present calculations with local density approximation (LDA) and generalized gradient approximation (GGA). Electronic properties deal with energy bands and density of states (DOSs), while optical properties describe refractive index and absorption coefficient. The energy bands are interpreted in terms of DOSs. The computed value of band gap is in agreement with that reported in the literature. Our results predict $$\hbox {AgScO}_2$$ as indirect band-gap semiconductor. Our calculated value of the refractive index in zero frequency limits is 2.42. The absorption coefficient predicts the applicability of $$\hbox {AgScO}_2$$ in solar cells and flat panel liquid crystal display as a transparent top window layer.
- Subjects :
- Physics
Condensed matter physics
business.industry
Band gap
Plane wave
General Physics and Astronomy
02 engineering and technology
010402 general chemistry
021001 nanoscience & nanotechnology
01 natural sciences
0104 chemical sciences
Optics
Attenuation coefficient
Density of states
Density functional theory
Local-density approximation
0210 nano-technology
business
Refractive index
Energy (signal processing)
Subjects
Details
- ISSN :
- 09737111 and 03044289
- Volume :
- 89
- Database :
- OpenAIRE
- Journal :
- Pramana
- Accession number :
- edsair.doi...........53189749e985861154f0b330af51bf88