Electronic structure and thermoelectric properties of Bi2O2Se with GGA and TB-mBJ potentials
| Autor: | Bin Xu, Gongqi Yu, Yuanxu Wang, Shaoheng Yuan, Jing Zhang, Shanshan Ma, Tao Sun, Yusheng Wang |
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| Rok vydání: | 2018 |
| Předmět: |
010302 applied physics
Materials science Physics and Astronomy (miscellaneous) Condensed matter physics Band gap Fermi level Doping General Engineering General Physics and Astronomy Semiclassical physics Electronic structure 01 natural sciences symbols.namesake Lattice (order) 0103 physical sciences Thermoelectric effect symbols Peak value |
| Zdroj: | Japanese Journal of Applied Physics. 58:015501 |
| ISSN: | 1347-4065 0021-4922 |
| DOI: | 10.7567/1347-4065/aaee0e |
| Popis: | The electronic structure and thermoelectric (TE) properties of Bi2O2Se are studied by the first principles and the semiclassical BoltzTraP theory. The optimized equilibrium lattice parameters are very close to the experimental results. The band gap is enhanced significantly to 1.22 eV with Tran–Blaha modified Becke–Johnson (TB-mBJ). The hybridized densities of states (DOS) of Bi atoms p states and O atoms p states forms [Bi2O2]2+ cation. The peak value of S for TB-mBJ is about three times as high as the peak value of S for generalized gradient approximation (GGA) at 300 K due to the large band gap of TB-mBJ. The σ/τ ratio shows the better TE performance for p-type Bi2O2Se. κ 0 can be decreased by using TB-mBJ potential. TB-mBJ shows a larger value of ZeT as compared to GGA. The very broad peaks of ZeT for the TB-mBJ scheme show a broad doping range near the Fermi level for obtaining excellent TE materials. |
| Databáze: | OpenAIRE |
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