声子
非金属
非平衡态热力学
材料科学
凝聚态物理
从头算
热的
热导率
从头算量子化学方法
热力学
金属
物理
量子力学
分子
复合材料
冶金
作者
Zhen Tong,Long Li,Andrei Dernov,Traian Dumitrică,Thomas Frauenheim
出处
期刊:ACS applied electronic materials
[American Chemical Society]
日期:2022-08-18
卷期号:4 (9): 4553-4559
被引量:1
标识
DOI:10.1021/acsaelm.2c00775
摘要
With device dimensions shrinking toward nanoscale sizes, an accurate understanding and modeling of the thermal energy transfer mechanisms at metal–nonmetal interfaces becomes highly desirable. To model the thermal transport across the Au–GaN interface, we developed a general multitemperature model (MTM) that accounts for both electron and phonon transport and allows for a nonequilibrium phonon population described as a sum of thermal distributions of the phonon branches. The model is populated with material parameters computed from ab initio calculations and used to describe the temperature profile across a Au–GaN junction 400 nm in length subjected to constant temperature differential, continuous-wave laser heating of Au, and constant heat flux on GaN. The calculated steady-state and time-dependent temperature profiles reveal strongly nonequilibrium electron–phonon and phonon–phonon interfacial regions created through energy carrier coupling. Our results indicate that a multitemperature-based model is required for the accurate resolving of the thermal energy flow across metal–nonmetal interfaces. Our MTM will advance the theoretical tool to investigate nonequilibrium thermal transport across metal–nonmetal interfaces.
科研通智能强力驱动
Strongly Powered by AbleSci AI