Journal
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
Volume 107, Issue -, Pages -Publisher
ELSEVIER SCI LTD
DOI: 10.1016/j.mssp.2019.104800
Keywords
Perovskite oxynitrides; Optoelectronic properties; Thermoelectric properties; DFT calculations
Categories
Funding
- Research Center for Advanced Materials Science (RCAMS) at King Khalid University [RCAMS/KKU/04-19]
- European Regional Development Fund, project CEDAMNF [CZ.02.1.01/0.0/0.0/15_003/0000358]
- GACR [17-1484OS]
- CENTEMthorn of the Ministry of Education, Youth and Sports of Czechia [LO1402]
- Deanship of Scientific Research at Majmaah University [RPG-2019-8]
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Perovskite oxynitride are of great interest due to their use as photo-catalysts. We investigated the electronic, thermoelectric and optical properties of ATaO(2)N (A = Ba, Sr, Ra) with generalized gradient plus Hubbard approximation (GGA + U). In electronic properties, we have computed, for each compound, densities of states (total and partial), band structure to extract their band gaps, nature and transition probability when the cation changes. Optical properties were explored by calculating dielectric constant epsilon (omega), refractive index n (omega), reflectivity R (omega), optical loss L (omega), and absorption coefficient I (omega) response against different photon energies. In order to examine the possibility of using these compounds in thermoelectric devices, we calculated their transport properties from Boltzman transport theory. We examined their thermal conductivity kappa, electrical conductivity sigma, seebeck coefficient S, power factor PF and dimensionless figure of merit ZT.
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