标题:Bilayer MSe2 (M = Zr, Hf) as promising two-dimensional thermoelectric materials: A first-principles study    (Open Access)
作者:Yan, Peng ;Gao, Guo-Ying ;Ding, Guang-Qian ;Qin, Dan
作者机构:[Yan, Peng ;Qin, Dan ] Physics Department, Binzhou Medical University, Yantai Shandong; 264003, China;[Ding, Guang-Qian ] School of Science, Chongqing 更多
通讯作者:Qin, Dan
来源:RSC Advances
出版年:2019
卷:9
期:22
页码:12394-12403
DOI:10.1039/c9ra00586b
摘要:Motivated by the experimental synthesis of two-dimensional MSe2 (M = Zr, Hf) thin films, we set out to investigate the electronic, thermal, and thermoelectric transport properties of 1T-phase MSe2 (M = Zr, Hf) bilayers on the basis of first-principles calculations and Boltzmann transport theory. Both bilayer ZrSe2 and HfSe2 are indirect band gap semiconductors possessing degenerate conduction bands and stair-like-shaped DOS, which provide a high n-doped power factor. In combination with the low lattice thermal conductivity that originated from the low phonon frequency of acoustic modes and the coupling of acoustic modes with optical modes, the maximum figure of merits ZT at room temperature for n-type doping are predicted as 1.84 and 3.83 for ZrSe2 and HfSe2 bilayers, respectively. Our results suggest that bilayer conformation of ZrSe2 and HfSe2 are promising thermoelectric materials with superior performance to their bulk counterparts.
© 2019 The Royal Society of Chemistry.
收录类别:EI
资源类型:期刊论文
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