论文标题
Janus过渡金属二分法的载体单层由天生的有效电荷和第一原理计算研究
Carrier mobilities of Janus transition metal dichalcogenides monolayers studied by Born effective charge and first-principles calculation
论文作者
论文摘要
二维（2D）Janus过渡金属二核苷（TMDS）是具有独特物理特性的新材料。但是，由于晶格散射的未经想象的部分，大多数由变形电位理论（DPT）计算出的JANUS TMD的载体迁移率并不可靠。在这项工作中，我们提出了一种新的有效指控方法（BEC）来计算Janus TMD的载体移动性，包括包括DPT中忽略的重要因素。通过采用密度功能扰动理论，可以将BEC用于纯和缺陷的Janus TMD的计算中。我们已经弄清了载体迁移率与BEC值之间的关系，BEC的值越低，绝对BEC越低，电子或孔迁移率越高。使用新方法，我们计算出具有和没有缺陷的常见研究Janus TMD的载流子迁移率。该方法可能会阐明选择高载体迁移率2D材料的高通量计算。
Two-dimensional (2D) Janus transition metal dichalcogenides (TMDs) are a new class of materials with unique physical properties. However, the carrier mobility of most Janus TMDs calculated by deformation potential theory (DPT) is not reliable due to the unconsidered part of lattice scattering. In this work, we propose a new method of Born effective charge (BEC) to calculate the carrier mobility of Janus TMDs by including the important factors that neglected in the DPT. The BEC could be used in the calculation of both pure and defective Janus TMDs by employing density functional perturbation theory. We have figured out the relationship between the carrier mobility and the value of BEC, which is the lower the absolute BEC, the higher the electron or hole mobility. Using the new method, we have calculated the carrier mobility of commonly studied Janus TMDs with and without defect. The method may shed light on the high-throughout calculation of selecting high carrier mobility 2D materials.
