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Electronic Structures and Thermoelectric Properties of Two-Dimensional MoS2/MoSe2 Heterostructures
Tian-min Wu,Rui-xue Xu,Xiao Zheng,Wei Zhuang
Author NameAffiliationE-mail
Tian-min Wu Hefei National Laboratory for Physical Sciences at the Microscale & Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei 230026, China  
Rui-xue Xu Hefei National Laboratory for Physical Sciences at the Microscale & Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei 230026, China  
Xiao Zheng Hefei National Laboratory for Physical Sciences at the Microscale & Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei 230026, China xz58@ustc.edu.cn 
Wei Zhuang State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, China wzhuang@fjirsm.ac.cn 
Abstract:
Thermoelectric properties of bulk and bilayer two-dimensional (2D) MoS2/MoSe2 heterostructures are investigated using density functional theory in conjunction with semiclassical Boltzmann transport theory. It is predicted that the bulk 2D heterostructures could considerably enhance the thermoelectric properties as compared with the bulk MoSe2. The enhancement originates from the reduction in the band gap and the presence of interlayer van der Waals interactions. We therefore propose the 2D MoS2/MoSe2 heterostructures as a possible candidate material for thermoelectric applications.
Key words:  Heterostructures  Thermoelectric property  Density functional theory  Boltzmann transport theory
FundProject:This work was supported by the National Natural Science Foundation of China (No.21203178, No.21373201, No.21433014, No.21233007, No.21303175, and No.21322305), the Science and Technological Ministry of China (No.2011YQ09000505), the “Strategic Priority Research Program” of the Chinese Academy of Sciences (No.XDB10040304 and No.XDB100202002), and the Fundamental Research Funds for the Central Universities (No.2340000074). The computational resources are provided by the Supercomputing Center of University of Science and Technology of China.
二维MoS2/MoSe2异质材料的电子结构和热电性质研究
吴天敏,徐瑞雪,郑晓,庄巍
摘要:
利用密度泛函理论结合玻尔兹曼输运理论计算体相和双层二维MoS2/MoSe2异质材料的热电性质. 计算表明,体相MoS2/MoSe2异质材料的热电性质比之于MoSe2会有较大程度的提高. 该异质材料热电性质的提高主要源于异质材料本身带隙的减小以及层间的范德瓦尔斯相互作用. 二维MoS2/MoSe2异质材料存在热电应用的可能性.
关键词:  异质材料  热电性质  密度泛函理论  玻尔兹曼输运理论
DOI:10.1063/1674-0068/29/cjcp1512265
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