期刊
SOLID STATE SCIENCES
卷 58, 期 -, 页码 86-93出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.solidstatesciences.2016.05.012
关键词
Chalcogenides; Semiconductors; Layered compounds; Optical properties; Electronic structure; Thermoelectrics
资金
- ERDF, Ministry of Education, Youth and Sports OP RDI program
- CENTEM PLUS from the Ministry of Education, Youth and Sports under the National Sustainability Programme I. MetaCentrum [LO1402, LM2010005]
- CERIT-SC [CZ.1.05/3.2.00/08.0144]
- Ministry of Education, Youth, and Sports [COST CZ LD15147]
- Alfaisal University [IRG16417]
Recent experiments have revealed that the p-type BiCuSeO-based oxychalcogenides compounds exhibit a high thermoelectric figures of merit due to their very low lattice thermal conductivities and moderate Seebeck coefficient in the medium temperature range. In the present work, we reported on the optoelectronic and thermoelectric properties using the full potential linear augmented plane wave method and modified Becke-Johnson potential with spin-orbit coupling. The properties show that the BiCuSeO-based oxychalcogenides exhibit a semiconductor behavior with band gap values of 0.51, 0.45 and 0.41 eV for BiCuSO, BiCuSeO, and BiCuTeO, respectively. Due to their prominent role for thermoelectric applications, we combined Boltzmann transport theory to DFT results to compute the transport properties, mainly electronic conductivity, thermal conductivity, Seebeck coefficient and power factor. The present results show the dominance of BiCuTeO for thermoelectric application compared to the BiCuSO and BiCuSeO. (C) 2016 Elsevier Masson SAS. All rights reserved.
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