Ba{sub 2}TeO as an optoelectronic material: First-principles study
- Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States)
- Department of Chemical and Biomedical Engineering, College of Engineering, Florida Agricultural and Mechanical University-Florida State University, 2525 Pottsdamer St., Tallahassee, Florida 32310 (United States)
The band structure, optical, and defects properties of Ba{sub 2}TeO are systematically investigated using density functional theory with a view to understanding its potential as an optoelectronic or transparent conducting material. Ba{sub 2}TeO crystallizes with tetragonal structure (space group P4/nmm) and with a 2.93 eV optical bandgap [Besara et al., J. Solid State Chem. 222, 60 (2015)]. We find relatively modest band masses for both electrons and holes suggesting applications. Optical properties show infrared-red absorption when doped. This could potentially be useful for combining wavelength filtering and transparent conducting functions. Furthermore, our defect calculations show that Ba{sub 2}TeO is intrinsically p-type conducting under Ba-poor condition. However, the spontaneous formation of the donor defects may constrain the p-type transport properties and would need to be addressed to enable applications.
- OSTI ID:
- 22410238
- Journal Information:
- Journal of Applied Physics, Vol. 117, Issue 19; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-8979
- Country of Publication:
- United States
- Language:
- English
Electronic, transport, and optical properties of bulk and mono-layer PdSe 2
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journal | October 2015 |
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