Fan Qiang, Yang Jianhui, Wang Ning
School of New Energy Materials and Chemistry, Leshan Normal University, Leshan 614004, China.
School of Mathematics and Physics, Leshan Normal University, Leshan 614004, China.
Materials (Basel). 2022 Jun 9;15(12):4120. doi: 10.3390/ma15124120.
The stability, electronic structure, electric transport, thermal transport and thermoelectric properties of the monolayer HfBr are predicted by using first principle calculations combined with Boltzmann transport theory. The dynamic stability of the monolayer HfBr is verified by phonon band dispersion, and the thermal stability is revealed by ab initio molecular dynamics simulations. The electronic structure calculation indicates that the monolayer HfBr is an indirect band gap semiconductor with a band gap of 1.31 eV. The lattice thermal conductivity of the monolayer HfBr is investigated and analyzed on phonon mode level. The calculation results of the electric transport explore the excellent electric transport properties of the monolayer HfBr. The thermoelectric transport properties as a function of carrier concentration at three different temperatures are calculated. The study indicates that the monolayer HfBr can be an alternative, stable two-dimensional material with potential application in the thermoelectric field.
采用第一性原理计算结合玻尔兹曼输运理论，预测了单层HfBr的稳定性、电子结构、电输运、热输运和热电性质。通过声子能带色散验证了单层HfBr的动力学稳定性，并通过从头算分子动力学模拟揭示了其热稳定性。电子结构计算表明，单层HfBr是一种间接带隙半导体，带隙为1.31 eV。在声子模式水平上研究和分析了单层HfBr的晶格热导率。电输运的计算结果探究了单层HfBr优异的电输运性质。计算了三种不同温度下热电输运性质随载流子浓度的变化。研究表明，单层HfBr可以成为一种在热电领域具有潜在应用的替代稳定二维材料。
