First-principles Studies of The Effect of H and F Decoration on The Growth of Silicon Vacancy on (100) Surface in Diamond

[摘要] In this paper, the effect of H and F decoration on the growth of silicon vacancy on (100) surface in diamond has been studied. It is revealed that, the formation energy of SiV centers on (100) surface in diamond under different H/F coverages (1/4, 1/2, 3/4, and 1 ML) depending on the growth environment are various. SiV centers are more easily formed decorated with F in F-rich growth environment. Due to the different electronegativity of H and F, the growth of SiV centers is different. It plays a critical role for improving the growth of related color centers in and beyond the field of growth and application of color centers to the experimentalists.

[发布机构] Department of Fundamental Courses, Army Armored Forces Academy, Beijing; 100072, China^1

[效力级别] 无线电电子学 [学科分类] 材料科学（综合）

[关键词] Effect of H;First-principles study;Formation energies;Silicon vacancies