Thermoelectric properties of MoC monolayers from first-principles calculations

被引:4
作者
Wang, Yan [1 ]
Zhou, Yu [2 ]
Liu, Xiao-Ping [1 ]
Zeng, Zhao-Yi [1 ]
Hu, Cui-E. [1 ]
Chen, Xiang-Rong [2 ]
机构
[1] Chongqing Normal Univ, Coll Phys & Elect Engn, Chongqing 400047, Peoples R China
[2] Sichuan Univ, Coll Phys Sci & Technol, Chengdu 610064, Peoples R China
关键词
ULTRALOW THERMAL-CONDUCTIVITY; AB-INITIO; BONDING MECHANISMS; SEMICONDUCTORS; PERFORMANCE; TRANSPORT; MOBILITY; FIGURE; CARBON; MERIT;
D O I
10.1063/5.0021075
中图分类号
TB3 [工程材料学];
学科分类号
0805 ; 080502 ;
摘要
The thermoelectric properties of molybdenum monocarbide (MoC) monolayers, a new 2D material, are calculated from first-principles calculations using Boltzmann transport theory. The indirect bandgap of this monolayer semiconductor is 0.51 eV, and the calculated lattice thermal conductivity is 7.7 W/mK. The high Seebeck coefficient, indicating high thermoelectricity, is found in both p-type and n-type MoC monolayers. This coefficient increases with temperature. The electronic conductivity for the p-type is higher than for the n-type one because the valance band is much more delocalized than the conduction band around the Fermi level. However, the calculated electronic thermal conductivity is essentially independent of temperature. The thermoelectric figure of merit (ZT) value of the n-type doped 2D-MoC is smaller than that of the p-type; thus, the thermoelectric properties are dominated by the p-type.
引用
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页数:7
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