Guidelines for accurate and efficient calculations of mobilities in two-dimensional materials
arxiv(2024)
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
The impact of SOC can reach up to 100
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.
更多查看译文
AI 理解论文
溯源树
样例
生成溯源树,研究论文发展脉络
Chat Paper
正在生成论文摘要