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Thermoelectric Properties of a Monolayer Bismuth

Long ChengKey Laboratory of Artificial Micro- and Nano-Structures of Ministry of Education and School of Physics and Technology, Wuhan University, Wuhan 430072, ChinaHuijun LiuKey Laboratory of Artificial Micro- and Nano-Structures of Ministry of Education and School of Physics and Technology, Wuhan University, Wuhan 430072, ChinaXiaojian TanKey Laboratory of Artificial Micro- and Nano-Structures of Ministry of Education and School of Physics and Technology, Wuhan University, Wuhan 430072, ChinaJie ZhangKey Laboratory of Artificial Micro- and Nano-Structures of Ministry of Education and School of Physics and Technology, Wuhan University, Wuhan 430072, ChinaJie WeiKey Laboratory of Artificial Micro- and Nano-Structures of Ministry of Education and School of Physics and Technology, Wuhan University, Wuhan 430072, ChinaHongyan LvKey Laboratory of Artificial Micro- and Nano-Structures of Ministry of Education and School of Physics and Technology, Wuhan University, Wuhan 430072, ChinaJing ShiKey Laboratory of Artificial Micro- and Nano-Structures of Ministry of Education and School of Physics and Technology, Wuhan University, Wuhan 430072, ChinaXinfeng TangState Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070, China

2013en

ABI

Annotatsiya

The structural and electronic properties of a two-dimensional monolayer bismuth are studied using density functional calculations. It is found that the monolayer forms a stable low-buckled hexagonal structure, which is reminiscent of silicene. The electronic transport properties of the monolayer bismuth are then evaluated by using Boltzmann theory with the relaxation time approximation. By fitting first-principles total energy calculations, a modified Morse potential is constructed, which is used to predicate the lattice thermal conductivity via equilibrium molecular dynamics simulations. The room temperature ZT value of a monolayer bismuth is estimated to be 2.1 and 2.4 for the n- and p-type doping, respectively. Moreover, the temperature dependence of ZT is investigated and a maximum value of 4.1 can be achieved at 500 K.

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Identifikatorlar

DOI: 10.1021/jp411383j

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