硫硒元素掺杂金刚石表面的生长位点研究

摘要/Abstract

摘要： 采用基于密度泛函理论的第一性原理计算方法,研究了硫(S)掺杂、硒(Se)掺杂以及硫硒共掺杂金刚石基底对化学气相沉积金刚石涂层时的不同活性基团的吸附生长过程,计算分析了三种不同基底对沉积气氛中不同碳氢基团(C、CH、CH₂、CH₃)的吸附能、Mulliken电荷分布和化学键重叠布居数等性质。计算结果表明:硫掺杂模型与C、CH和CH₂之间,硒掺杂模型与C、CH基团之间,硫硒共掺杂模型与C、CH和CH₂之间都通过电荷转移形成了共价键,硫掺杂模型与CH基团以及硫硒共掺杂模型与C基团之间的成键很接近理想金刚石的C—C键,添加硫元素和硒元素可以在原有的金刚石颗粒同质外延生长的基础上增加更多生长活性位点。

关键词: 金刚石涂层, 硫, 硒, 第一性原理, 掺杂基底, 吸附生长, 化学气相沉积

Abstract: By the first-principle calculation method based on density functional theory, the adsorption processes of sulfur (S) doped, selenium (Se) doped and sulfur-selenium co-doped diamond substrates with different active groups were studied. The adsorption energy, Mulliken charge distribution and chemical bond overlap number of three different substrates with different hydrocarbon groups (C, CH, CH₂, CH₃) in the deposition atmosphere were calculated and analyzed. The results show that the covalent bonds between the sulfur doped model and C, CH and CH₂ groups, the selenium doped model and C and CH groups, the sulfur and selenium co-doped model and C, CH and CH₂ are formed through charge transferring. The bonds between sulfur doped model and CH group, and between sulfur and selenium co-doped model and C group are very close to the C—C bond of the ideal diamond. The addition of sulfur and selenium can add more growth active sites on the basis of the original diamond grain homoepitaxial growth.

Key words: diamond coating, S, Se, first-principle, doped substrate, adsorption growth, chemical vapor deposition

中图分类号:

TQ163

简小刚, 张毅, 梁晓伟, 姚文山. 硫硒元素掺杂金刚石表面的生长位点研究[J]. 人工晶体学报, 2023, 52(6): 1120-1127.

JIAN Xiaogang, ZHANG Yi, LIANG Xiaowei, YAO Wenshan. Growth Sites of Sulfur and Selenium Doped Diamond Surface[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2023, 52(6): 1120-1127.

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