Quantum chemical investigations of atomic hydrogen effect on Frenkel pairs annihilation in silicon

被引：5

作者：

Nazarov, AN ^{[1
]}

Pinchuk, VM ^{[1
]}

Lysenko, VS ^{[1
]}

Yanchuk, TV ^{[1
]}

机构：

[1] KIEV POLYTECH INST, DEPT GEN & THEORET PHYS, UA-252057 KIEV, UKRAINE

来源：

MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING | 1996年 / 4卷 / 03期

关键词：

D O I：

10.1088/0965-0393/4/3/006

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The SCF MO LCAO method in the valence approach with neglect of diatomic differential overlap (NDDO) is used to study the effect of atomic hydrogen on the silicon lattice relaxation in the nearest vicinity of a vacancy. It is shown that hydrogen atoms are localized mainly as second-nearest neighbours of the vacancies on the Si-Si bond, which results in a significant extension of the vacancy region. The potential barrier height and its dependence on the vacancy charge state were calculated for Frenkel pair annihilation with a hydrogenated vacancy in the cases of hydrogen localization inside and outside the vacancy. The results substantiate a model of enhanced annihilation of Frenkel pairs in hydrogenated crystalline Si.

引用

页码：323 / 333

页数：11

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