材料科学
钻石
金属
电子结构
纳米技术
化学物理
工程物理
凝聚态物理
冶金
物理
工程类
作者
Chunmin Cheng,Xiang Sun,Xiaoxue Li,Erqi Xu,Xiaogang Wang,Ruyue Cao,Wei Shen,Fang Dong,Yuzheng Guo,Zhaofu Zhang,Sheng Liu
标识
DOI:10.1016/j.surfin.2024.104916
摘要
Diamond-based electronic devices have gained much attention owing to their excellent electronic properties, where the metal/diamond contact interface is an important component. Since SBH is one of the key factors influencing the electrical characteristics of the metal/diamond contacts, it is critical to explain the mechanisms affecting SBHs. Herein, systematic first-principles calculations are carried out to investigate the impact of termination on the SBHs. The results show a direct correlation between the metal work function and the p-type SBHs at both interfaces. The SBH is reduced by 0.03 eV ∼ 0.54 eV at the H-diamond (100) surface. The Fermi pinning effect is greatly reduced for H-diamond (100), with a higher Fermi pinning factor S=0.42, compared to S=0.29 for non-terminated diamond (100). The computed results are well consistent with previous experimental and theoretical findings. We have achieved a systematic understanding of the mechanisms affecting the interfacial SBH, with effective and controllable regulation of SBH partially realized. These findings provide valuable insights into the strategic choice of surface engineering for contact metal and diamond electronics.
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