Structural and electronic properties of oxidized silicon-terminated diamond surface

被引:0
|
作者
Yang, Yuhan [1 ]
Li, Xiaoyu [1 ]
Gao, Nan [1 ]
Li, Hongdong [1 ]
机构
[1] Jilin Univ, Coll Phys, State Key Lab Superhard Mat, Changchun 130012, Peoples R China
关键词
Diamond; Surface functionalization; First-principle calculation; TOTAL-ENERGY CALCULATIONS; HYDROGEN; AFFINITY; METALS; FILMS;
D O I
10.1016/j.surfin.2025.105856
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The termination of diamond surfaces is crucial for enhancing structural stability and broadening potential applications. Silicon, recognized as a promising termination, has been chosen experimentally to saturate diamond surface, while the structural model remains unclear. In this study, we employed a crystal structure search method to identify five kinds of oxidized silicon-terminated diamond structures. Their stability and electronic properties are calculated through density functional theory calculations. The structures exhibit indirect bandgaps of 0.98 - 2.26 eV, while the Si4O4-(111) structure exhibits a metallic band structure caused by the unique coordination environment of the surface silicon atoms. Additionally, these structures demonstrate positive electron affinity values (0.52 - 1.32 eV), while the Si4O4-(110) structure possesses a negative electron affinity of -0.54 eV. These theoretical predictions provide valuable insights for future experimental studies of diamond-based materials.
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页数:7
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