杰纳斯
电子迁移率
载流子
材料科学
凝聚态物理
过渡金属
单层
载流子散射
电子
密度泛函理论
纳米技术
光电子学
化学
物理
计算化学
量子力学
生物化学
催化作用
作者
Jing-Xin Hu,Jing Luo,Ziran Liu
出处
期刊:International Journal of Modern Physics C
[World Scientific]
日期:2022-06-24
卷期号:34 (01)
标识
DOI:10.1142/s0129183122501704
摘要
Two-dimensional (2D) Janus transition metal dichalcogenides (TMDs) are a new class of materials with unique electrical properties. The carrier mobility of Janus TMDs calculated by deformation potential theory (DPT) is unreliable because partial lattice scattering is not taken into account. In this work, we propose a new Born Effective Charge (BEC) method to predict the carrier mobility of Janus TMDs by employing density functional perturbation theory, which includes the important factors neglected in DPT. We have figured out the relationship between carrier mobility and BEC value, that is, the lower the absolute BEC value, the higher the carrier mobility of electrons or holes. The carrier mobilities of commonly used defective and defect-free Janus TMDs were calculated by the new method, and the calculated results are in good agreement with the experimental results. This method can be used for high-throughput calculations to select high-carrier mobility 2D materials, and the data provide a practical paradigm for evaluating carrier mobility in 2D TMDs.
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