论文标题
超低晶格导热率在Janus组二元单层中诱导高性能热电学
Ultra-low lattice thermal conductivity induces high-performance thermoelectricity in Janus group-VIA binary monolayers
论文作者
论文摘要
在本文中,三个新的Janus Ste $ _ {2} $,SETE $ _ {2} $和SE $ _ {2} $ TE单层由First-Principles的计算系统地研究了$ _ {2} $的电气传输,热传输和热电学特性,以及与可用文献使用不同方法的相比。发现Seebeck系数和电导率对温度的依赖性相反,我们详细说明了这种现象。温度下降的热电功率因数(PF)的减少源于电导率的降低。为了获得准确和收敛的晶格导热率,计算根平方(RMS)以获得合理的截止半径以计算三阶力。 Janus Ste $ _ {2} $,设定$ _ {2} $,SE $ _ {2} $ te单层显示超低晶格导热率为0.2、0.133和4.81 $ \ times10^{ - 4} $ w/mk在300 k时产生了强度的coutial coutifiential,这是由300 k的下方效应的效果。声子组速度,小声子寿命和较大的非谐度。因此,n型(p-type)载体的超高$ \ textIt {zt} $值为2.11(2.09),3.28(4.24)和3.40(6.51)的$ 3.40(6.51)的载体poping ste $ _ {2} $,SETE $ _ {2} $ _ {2} $ ever neft yever nesect 材料。
In this paper, the electrical transport, thermal transport, and thermoelectric properties of three new Janus STe$_{2}$, SeTe$_{2}$, and Se$_{2}$Te monolayers are systematically studied by first-principles calculations, as well as the comparative with available literature's results using different methods. It is found that the Seebeck coefficient and conductivity have opposite dependence on temperature, and we illustrate this phenomenon in detail. The decrease of the thermoelectric power factor (PF) with temperature originates from the decrease in conductivity. To obtain accurate and convergent lattice thermal conductivity, the root mean square (RMS) is calculated to obtain a reasonable cutoff radius for the calculation of third-order forces. Janus STe$_{2}$, SeTe$_{2}$, and Se$_{2}$Te monolayers exhibit ultra-low lattice thermal conductivity of 0.2, 0.133, and 4.81$\times10^{-4}$ W/mK at 300 K, which result from the strong coupling effect between the acoustic mode and the low-frequency optical branch, low phonon group velocity, small phonon lifetime, and large anharmonicity. Consequently, ultra-high $\textit{ZT}$ values of 2.11 (2.09), 3.28 (4.24), and 3.40 (6.51) for n-type(p-type) carrier doping of STe$_{2}$, SeTe$_{2}$, and Se$_{2}$Te are obtained, indicating that they are promising thermoelectric materials.