材料科学
声子
热电效应
四方晶系
单层
热电材料
声子散射
凝聚态物理
塞贝克系数
热导率
纳米技术
晶体结构
结晶学
化学
热力学
物理
复合材料
作者
Zhenyu Ding,Shuo‐Wang Yang,Gang Wu,Xiaoping Yang
标识
DOI:10.1002/pssr.202100166
摘要
2D thermoelectric materials with a high power factor and low lattice thermal conductivity have recently been the focus of cutting‐edge research. Herein, combining first‐principles calculations and semiclassical Boltzmann transport theory, a structural search on the monolayer transition‐metal dichalcogenide MoSTe is conducted and its electronic structure, lattice dynamics, and thermoelectric properties are carefully studied. A new tetragonal blend structure is found that is both energetically and dynamically more stable than the experimentally synthesized hexagonal Janus structure, and this blend structure possesses strong anisotropic in‐plane electron and phonon transport properties. Both structures have insulating ground states, which allow a reasonable Seebeck coefficient. Phonon dispersion reveals that several optical phonon‐branches downshift and overlap with the acoustic branches, leading to an enhanced scattering rate, greatly reduced lattice thermal conductivity, and eventually excellent thermoelectric performance with = 0.34 at 300 K and 1.0 at 600 K for the blend‐MoSTe. The results demonstrate the great potential of the monolayer MXY transition‐metal dichalcogenide in thermoelectric applications.
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