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• W2315424076 abstract "Electronic and transport properties of Bi2O2Se under strain are calculated using Tran–Blaha modified Becke–Johnson (TB-mBJGGA) potential and semiclassical Boltzmann transport theories. The electronic band gap decreases with tensile and compressive in-plane strain. We predict that the n-type Seebeck coefficient can be increased under compressive in-plane strain, while the p-type Seebeck coefficient can be increased under tensile in-plane strain. Further, the power factor of n-type doping Bi2O2Se can be increased under compressive in-plane strain, while that of p-type doping Bi2O2Se can be increased under tensile in-plane strain. For p-type doping Bi2O2Se, large thermoelectric figure of merit (ZT ≈ 1.42) could be obtained under tensile strain (2.3%) at 800 K. Moreover, a higher ZT ≈ 1.76 could be achieved along the ZZ direction. This study demonstrates that the electronic and thermoelectric properties can be controlled by strain engineering in thermoelectric material." @default.
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• W2315424076 date "2013-10-03" @default.
• W2315424076 modified "2023-09-30" @default.
• W2315424076 title "Strain Effects To Optimize Thermoelectric Properties of Doped Bi₂O₂Se via Tran–Blaha Modified Becke–Johnson Density Functional Theory" @default.
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• W2315424076 doi "https://doi.org/10.1021/jp4080465" @default.
• W2315424076 hasPublicationYear "2013" @default.
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