Role of O and Se defects in the thermoelectric properties of bismuth oxide selenide
- Authors
- Quang Van Tran; Kim, Miyoung
- Issue Date
- Nov-2016
- Publisher
- AMER INST PHYSICS
- Citation
- JOURNAL OF APPLIED PHYSICS, v.120, no.19
- Journal Title
- JOURNAL OF APPLIED PHYSICS
- Volume
- 120
- Number
- 19
- URI
- https://scholarworks.sookmyung.ac.kr/handle/2020.sw.sookmyung/9368
- DOI
- 10.1063/1.4967989
- ISSN
- 0021-8979
1089-7550
- Abstract
- Bismuth oxygen selenide, Bi2O2Se, is a promising thermoelectric material because of its reduced thermal conductivity. In this study, we perform the first-principles calculation and utilize the solution of Boltzmann transport equation in a constant relaxation-time approximation to compute the electronic and thermoelectric properties of Bi2O2Se with O and Se defects. Oxygen vacancies trap bands located inside the band gap of Bi2O2Se, and the compound becomes a conductor. These bands lead to drastic reduction in the Seebeck coefficient. When vacancies are filled by selenide atoms (selenide point defect), the materials return to be a semiconductor and the Seebeck coefficient increases. The increase of S is also found in the system with defects formed by the substitution of oxygen atoms into selenide sites (oxygen point defect) in the pristine compound. The power factor significantly increases during p-type doping compared with that during n-type doping for the selenide point defect. However, differences in the two doping cases are less distinguished for the oxygen point defect. Hence, the selenide point defect, Bi2O2-delta Se1-delta with p-type doping, is an effective way to increase the power factor and eventually the thermoelectric efficiency of Bi2O2Se. Published by AIP Publishing.
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