Tunable Electronic Properties of Arsenene and Transition-Metal Dichalcogenide Heterostructures: A First-Principles Calculation
Tunable Electronic Properties of Arsenene and Transition-Metal Dichalcogenide Heterostructures: A First-Principles Calculation
复制标题
砷烯和过渡金属二硫属化物异质结构的可调谐电子特性：第一性原理计算
DOI：
10.1021/acs.jpcc.7b05650
复制
发表时间：
2017-10-12
影响因子：
3.7
通讯作者：
Zhang, W. X.
中科院分区：
文献类型：
--
作者：
Dong, M. M.;He, C.;Zhang, W. X.
用密度泛函理论系统地研究了单层过渡金属二卤化物(β-As/MX2)异质结构的结构和电子性质。研究发现，所有晶格失配很小的β-As/MX2异质结都有相当大的带隙。它们的电子性质可以通过(双轴或单轴)应变和电场有效地调节，但变化趋势不同。随着应变的增加，β-As/MX2异质结的带隙呈线性减小，而在适当的电场作用下，由于异质结中的自发极化作用，禁带存在斯塔克效应。同时，应变和电场也可以使β-As/MX2异质结的半导体类型发生一系列的变化。这些不同的电子性质可能会在基于砷和过渡金属二卤化物的纳米器件中提供潜在的应用。
The structural and electronic properties of arsenene and monolayer transition-metal dichalcogenides (beta-As/MX2) heterostructures have been systematically investigated by density functional theory. It is found that all beta-As/MX2 heterostructures with little lattice mismatch possess considerable band gaps. Their electronic properties can be effectively tuned via (biaxial or uniaxial) strain and electric field, but the variation trends are different. The band gaps of the beta-As/MX2 heterostructures decrease linearly as the strain arises, while there is a Stark effect of the band gap under suitable electric field due to the spontaneous electric polarization in the heterostructures. Meanwhile, a series change of the semiconductor types of the beta-As/MX2 heterostructures could also be obtained by the strain and electric field. These diverse electronic properties may provide a potential application in nanodevices based on arsenene and transition-metal dichalcogenides.