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Thermoelectric performance of monolayer Bi2Te2Se of ultra low lattice thermal conductivity

2019; Elsevier BV; Volume: 383; Issue: 28 Linguagem: Inglês

10.1016/j.physleta.2019.125864

1873-2429

Bin Xu, Song Lian-gong, Gao-Hui Peng, Jing Zhang, Shanshan Ma, Yusheng Wang, Yuanxu Wang,

Topological Materials and Phenomena

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.