Author:
Liao 廖 Haijun 海俊,Huang 黄 Le 乐,Xie 谢 Xing 兴,Dong 董 Huafeng 华锋,Wu 吴 Fugen 福根,Sun 孙 Zhipeng 志鹏,Li 李 Jingbo 京波
Abstract
The thermoelectric properties of layered Mo2
AB
2 (A = S, Se, Te; B = Cl, Br, I) materials are systematically investigated by first-principles approach. Soft transverse acoustic modes and direct Mo d–Mo d couplings give rise to strong anharmonicities and low lattice thermal conductivities. The double anions with distinctly different electronegativities of Mo2
AB
2 monolayers can reduce the correlation between electron transport and phonon scattering, and further benefit much to their good thermoelectric properties. Thermoelectric properties of these Mo2
AB
2 monolayers exhibit obvious anisotropies due to the direction-dependent chemical bondings and transport properties. Furthermore, their thermoelectric properties strongly depend on carrier type (n-type or p-type), carrier concentration and temperature. It is found that n-type Mo2
AB
2 monolayers can be excellent thermoelectric materials with high electric conductivity, σ, and figures of merit, ZT. Choosing the types of A and B anions of Mo2
AB
2 is an effective strategy to optimize their thermoelectric performance. These results provide rigorous understanding on thermoelectric properties of double-anions compounds and important guidance for achieving high thermoelectric performance in multi-anion compounds.
Subject
General Physics and Astronomy