Thermoelectric performance of monolayer Bi2Te2Se of ultra low lattice thermal conductivity |
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| Institution: | 1. North China University of Water Resources and Electric Power, Zhengzhou 450011, China;2. Institute for Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng 475004, China |
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| Abstract: | The electronic structure and thermoelectric properties of monolayer Bi2Te2Se were studied by density functional theory and semi-classical Boltzmann transport equation. The band gap with TB-mBJ can be improved for monolayer Bi2Te2Se. Monolayer Bi2Te2Se have ultra-low thermal conductivity comparing with other well-known two-dimensional materials. The monolayer Bi2Te2Se can improve electrical conductivities. ZT increases with increasing temperature for monolayer Bi2Te2Se. Comparing to GGA, TB-mBJ has larger ZT value in p-type doping. Monolayer Bi2Te2Se have larger ZT comparing with other well-known two-dimensional materials. Our calculated results show that our calculation greatly underestimates ZT value, therefore, monolayer Bi2Te2Se should have a higher ZT value. |
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| Keywords: | Thermoelectric property Electronic structure Phonon dynamics Boltzmann transport theory Density functional theory |
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