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First-Principles Studies for Electronic Structure and Optical Properties of p-Type Calcium Doped α-Ga2O3
- Source :
- Materials, Volume 14, Issue 3, Materials, Vol 14, Iss 604, p 604 (2021)
- Publication Year :
- 2021
- Publisher :
- Multidisciplinary Digital Publishing Institute, 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 &alpha<br />Ga2O3 and Ca-doped &alpha<br />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&rsquo<br />s imaginary function.
- Subjects :
- optical properties
Materials science
Band gap
02 engineering and technology
lcsh:Technology
01 natural sciences
Article
Pseudopotential
Condensed Matter::Materials Science
0103 physical sciences
Hardware_INTEGRATEDCIRCUITS
General Materials Science
lcsh:Microscopy
Electronic band structure
density functional theory
lcsh:QC120-168.85
Ca-doped α-Ga2O3
010302 applied physics
lcsh:QH201-278.5
Condensed matter physics
lcsh:T
Doping
Charge density
first-principles
pure α-Ga2O3
021001 nanoscience & nanotechnology
electronic structure
Acceptor
lcsh:TA1-2040
Density of states
lcsh:Descriptive and experimental mechanics
Density functional theory
lcsh:Electrical engineering. Electronics. Nuclear engineering
lcsh:Engineering (General). Civil engineering (General)
0210 nano-technology
lcsh:TK1-9971
Subjects
Details
- Language :
- English
- ISSN :
- 19961944
- Database :
- OpenAIRE
- Journal :
- Materials
- Accession number :
- edsair.doi.dedup.....d2648e845009fda027b28da41123362f
- Full Text :
- https://doi.org/10.3390/ma14030604