Energetics of hydrogen in amorphous silicon: An ab initio study

被引：55

作者：

Tuttle, B ^{[1
]}

Adams, JB

机构：

[1] Univ Illinois, Dept Phys, Mat Res Lab, Urbana, IL 61801 USA

[2] Univ Illinois, Beckman Inst, Urbana, IL 61801 USA

[3] Arizona State Univ, Dept Chem Bio & Mat Engn, Tempe, AZ 85287 USA

来源：

PHYSICAL REVIEW B | 1998年 / 57卷 / 20期

关键词：

D O I：

10.1103/PhysRevB.57.12859

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Using ab initio density-functional calculations, we investigate the energetics of hydrogen in amorphous silicon. We compare a hydrogen atom at a silicon bond center site in a-Si to one in c-Si. In addition, we identify the energetics of the dominant traps for H in a-Si. The present calculations are used to elucidate many experiments and concepts regarding hydrogen in amorphous silicon including the role of Il in equilibrium electronic defect formation.

引用

页码：12859 / 12868

页数：10

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