二维材料中迁移率精准高效计算指南
Guidelines for accurate and efficient calculations of mobilities in two-dimensional materials
AI总结：
本研究针对二维材料载流子迁移率从头算结果存在矛盾的问题，系统探究赝势、四极校正等因素对III-V族单层材料迁移率的影响，提出兼顾精度与成本的计算方案，为二维半导体迁移率计算提供指南。
摘要：
新兴二维（2D）材料为电子应用带来了前所未有的机遇。高性能器件的设计需要精准预测二维材料中的载流子迁移率，这可通过最先进的ab initio（从头算）方法计算得到。然而，多种因素会影响计算精度，导致迁移率的估算结果存在矛盾。本研究以实现精准高效的ab initio计算为目标，采用玻尔兹曼输运方程报道了III-V族单层材料的输运性质，并系统研究了赝势、四极校正、Berry联络以及自旋轨道耦合（SOC）对迁移率的影响。我们的研究结果如下：（1）赝势中包含半芯态对于获得精准计算结果十分重要。（2）处理长程场时，动力学四极项和Berry联络引发的迁移率变化分别可达40%和10%。（3）对于具有多峰能带的材料，SOC的影响可高达100%。重要的是，尽管SOC会显著改变电子波函数，但它对动力学矩阵和散射势变化的影响可忽略不计。因此，将完全相对论电子计算与标量相对论声子计算相结合，能够在精度和计算成本之间取得良好平衡。本研究对计算方法进行了对比，为二维半导体中迁移率的精准高效计算提供了指导准则。
英文摘要：
Emerging two-dimensional (2D) materials bring unprecedented opportunities for electronic applications. The design of high-performance devices requires an accurate prediction of carrier mobility in 2D materials, which can be obtained using state-of-the-art $ab~initio$ calculations. However, various factors impact the computational accuracy, leading to contradictory estimations for the mobility. In this work, targeting accurate and efficient $ab~initio$ calculations, transport properties in III-V monolayers are reported using the Boltzmann transport equation, and the influences of pseudopotential, quadrupole correction, Berry connection, and spin-orbit coupling (SOC) on mobilities are systematically investigated. Our findings are as follows: (1) The inclusion of semi-core states in pseudopotentials is important to obtain accurate calculations. (2) The variations induced by dynamical quadrupole and Berry connection when treating long range fields can be respectively 40% and 10%. (3) The impact of SOC can reach up to 100% for materials with multi-peak bands. Importantly, although SOC notably modifies the electronic wavefunctions, it negligibly impacts the dynamical matrices and scattering potential variations. As a result, the combination of fully-relativistic electron calculation and scalar-relativistic phonon calculation can strike a good balance between accuracy and cost. This work compares computational methodologies, providing guidelines for accurate and efficient calculations of mobilities in 2D semiconductors.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
