Puckered Arsenene: A Promising Room-Temperature Thermoelectric Material from First-Principles Prediction
Puckered Arsenene: A Promising Room-Temperature Thermoelectric Material from First-Principles Prediction
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褶皱砷烯：根据第一原理预测，一种有前途的室温热电材料
DOI：
10.1021/acs.jpcc.7b06196
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发表时间：
2017-09-07
影响因子：
3.7
通讯作者：
Shuai, Zhigang
中科院分区：
文献类型：
--
作者：
Sun, Yajing;Wang, Dong;Shuai, Zhigang
单层砷是一种新兴的二维材料在VA组类似于它的孤立物，磷烯。在第一性原理计算和玻尔兹曼输运理论的基础上，我们研究了两种形式的单层砷砷的电、热和热电输运性质，分别具有褶皱和屈曲结构。这两种砷都是间接带隙半导体，具有中高载流子迁移率，在40-800 cm(2) s（-1）范围内。褶皱砷的晶格热导率相对较低且各向异性，在扶手椅方向为9.6 W m(-1) K-1，在之字形方向为30.7 W m(-1) K-1。更重要的是，其优先热输运方向与电输运方向正交，这使得室温下p掺杂和n掺杂的热电优值分别提高到0.7和1.6。
Monolayer arsenic is a newly emerging two-dimensional material in the VA group similar to its isologue, phosphorene. On the basis of first-principles calculations and Boltzmann transport theory, we investigated the electrical, thermal, and thermoelectric transport properties for two forms of monolayer arsenic, arsenene, featuring puckered and buckled structures, respectively. The two kinds of arsenene are both indirect band gap semiconductors possessing moderate to high charge carrier mobilities falling in the range 40-800 cm(2) s(-1). The puckered arsenene exhibits relatively low and anisotropic lattice thermal conductivities, with 9.6 W m(-1) K-1 in the armchair and 30.7 W m(-1) K-1 in the zigzag direction. More significantly, its preferential thermal transport diiection is orthogonal to the electrical transport direction, which enhances the thermoelectric figure of merit in the armchair direction to 0.7 for p-doping and 1.6 for n-doping at room temperature.