统计物理学
凝聚态物理
声子
材料科学
交钥匙
玻尔兹曼方程
工作流程
电子迁移率
极限(数学)
瓶颈
动量(技术分析)
散射
物理
量子力学
数学
计算机科学
数学分析
电信
光电子学
财务
数据库
经济
嵌入式系统
作者
Thibault Sohier,Davide Campi,Nicola Marzari,Marco Gibertini
出处
期刊:Physical Review Materials
[American Physical Society]
日期:2018-11-29
卷期号:2 (11)
被引量:101
标识
DOI:10.1103/physrevmaterials.2.114010
摘要
Knowing the intrinsic mobility of 2D materials is key to assess their performance in novel electronic devices. First-principles simulations can predict phonon-limited mobilities, but being systemic and accurate is a challenging task. Here, the authors develop fully automated workflows to identify all relevant electron-phonon scattering processes that limit mobility and compute their probability using a recent development in density-functional perturbation theory for gated 2D materials. Then, an exact numerical solution to the Boltzmann transport equation allows to account for the full energy- and momentum-dependency of the scattering processes, leading to the ``turnkey'' calculation of mobilities on demand.
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