Wu Kongping, Zhang Leng, Wang Danbei, Li Fangzhen, Zhang Pengzhan, Sang Liwen, Liao Meiyong, Tang Kun, Ye Jiandong, Gu Shulin
School of Electronics and Information Engineering, Jinling Institute of Technology, Nanjing, 211169, Jiangsu, China.
Research Center for Functional Materials, National Institute for Materials Science (NIMS), Tsukuba, Ibaraki, 305-0044, Japan.
Sci Rep. 2022 Nov 19;12(1):19907. doi: 10.1038/s41598-022-24379-z.
To understand and control thermal conductance of interface between metal and semiconductor has now become a crucial task for the thermal design and management of nano-electronic and micro-electronic devices. The interfacial alignments and electronic characteristics of the interfaces between metal and semiconductor are studied using a first-principles calculation based on hybrid density functional theory. The thermal conductance of interfaces between metal and semiconductor were calculated and analyzed using diffuse mismatch model, acoustic mismatch model and nonequilibrium molecular dynamics methods. Especially, according to nonequilibrium molecular dynamics, the values of thermal conductance were obtained to be 32.55 MW m K and 341.87 MW m K at C-Cu and Si-Cu interfaces, respectively. These results of theoretical simulation calculations are basically consistent with the current experimental data, which indicates that phonon-phonon interaction play a more important role than electron-phonon interaction during heat transport. It may be effective way to improve the interfacial thermal conductance through enhancing the interface coupling strength at the metal-semiconductor interface because the strong interfacial scattering plays a role in suppressing in the weaker interface coupling heterostructure, leading to the lower thermal conductance of interfaces. This could provide a beneficial reference for the design of the Schottky diode and thermal management at the interfaces between metal and semiconductor.
理解和控制金属与半导体界面的热导率，现已成为纳米电子和微电子器件热设计与热管理的一项关键任务。基于杂化密度泛函理论，采用第一性原理计算研究了金属与半导体界面的界面排列和电子特性。利用扩散失配模型、声学失配模型和非平衡分子动力学方法，对金属与半导体界面的热导率进行了计算和分析。特别是，根据非平衡分子动力学，在C-Cu和Si-Cu界面处获得的热导率值分别为32.55 MW m K和341.87 MW m K。这些理论模拟计算结果与目前的实验数据基本一致，这表明在热输运过程中，声子-声子相互作用比电子-声子相互作用起着更重要的作用。通过增强金属-半导体界面处的界面耦合强度来提高界面热导率可能是一种有效的方法，因为强界面散射在抑制较弱界面耦合异质结构中起作用，导致界面热导率较低。这可为肖特基二极管的设计以及金属与半导体界面处的热管理提供有益的参考。
