材料科学
热电效应
石墨烯
单层
凝聚态物理
声子
带隙
热电材料
塞贝克系数
玻尔兹曼常数
电子迁移率
电阻率和电导率
电子能带结构
蜂窝结构
热导率
纳米技术
光电子学
热力学
复合材料
物理
量子力学
作者
Wenyan Jiao,Rui Hu,Shihao Han,Yufeng Luo,Hongmei Yuan,M K Li,H J Liu
出处
期刊:Nanotechnology
[IOP Publishing]
日期:2021-11-02
卷期号:33 (4): 045401-045401
被引量:8
标识
DOI:10.1088/1361-6528/ac302c
摘要
The rapid emergence of graphene has attracted numerous efforts to explore other two-dimensional materials. Here, we combine first-principles calculations and Boltzmann theory to investigate the structural, electronic, and thermoelectric transport properties of monolayer C3N, which exhibits a honeycomb structure very similar to graphene. It is found that the system is both dynamically and thermally stable even at high temperature. Unlike graphene, the monolayer has an indirect band gap of 0.38 eV and much lower lattice thermal conductivity. Moreover, the system exhibits obviously larger electrical conductivity and Seebeck coefficients for the hole carriers. Consequently, theZTvalue ofp-type C3N can reach 1.4 at 1200 K when a constant relaxation time is predicted by the simple deformation potential theory. However, such a largerZTis reduced to 0.6 if we fully consider the electron-phonon coupling. Even so, the thermoelectric performance of monolayer C3N is still significantly enhanced compared with that of graphene, and is surprisingly good for low-dimensional thermoelectric materials consisting of very light elements.
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