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First-Principles Studies for Electronic Structure and Optical Properties of p-Type Calcium Doped α-Ga2O3
- Source :
- Materials, Vol 14, Iss 3, p 604 (2021)
- Publication Year :
- 2021
- Publisher :
- MDPI AG, 2021.
-
Abstract
- Gallium oxide (Ga2O3) is a promising wide-band-gap semiconductor material for UV optical detectors and high-power transistor applications. The fabrication of p-type Ga2O3 is a key problem that hinders its potential for realistic power applications. In this paper, pure α-Ga2O3 and Ca-doped α-Ga2O3 band structure, the density of states, charge density distribution, and optical properties were determined by a first-principles generalized gradient approximation plane-wave pseudopotential method based on density functional theory. It was found that calcium (Ca) doping decreases the bandgap by introducing deep acceptor energy levels as the intermediate band above the valence band maximum. This intermediate valence band mainly consists of Ca 3p and O 2p orbitals and is adequately high in energy to provide an opportunity for p-type conductivity. Moreover, Ca doping enhances the absorptivity and reflectivity become low in the visible region. Aside, transparency decreases compared to the pure material. The optical properties were studied and clarified by electrons-photons interband transitions along with the complex dielectric function’s imaginary function.
- Subjects :
- first-principles
density functional theory
pure α-Ga2O3
Ca-doped α-Ga2O3
electronic structure
optical properties
Technology
Electrical engineering. Electronics. Nuclear engineering
TK1-9971
Engineering (General). Civil engineering (General)
TA1-2040
Microscopy
QH201-278.5
Descriptive and experimental mechanics
QC120-168.85
Subjects
Details
- Language :
- English
- ISSN :
- 19961944
- Volume :
- 14
- Issue :
- 3
- Database :
- Directory of Open Access Journals
- Journal :
- Materials
- Publication Type :
- Academic Journal
- Accession number :
- edsdoj.736a4c557d8f41d68cb606bf0fb2bd99
- Document Type :
- article
- Full Text :
- https://doi.org/10.3390/ma14030604