期刊
JOURNAL OF PHYSICS-CONDENSED MATTER
卷 26, 期 9, 页码 -出版社
IOP Publishing Ltd
DOI: 10.1088/0953-8984/26/9/095001
关键词
amorphous-crystalline silicon interface; interface defect states; charge trapping; atomistic simulations
资金
- Spanish DGI [TEC2011-27701]
- European Union [INFRA-2007-211956]
- ETSF [366, 469]
We investigate the structural and electronic properties of the interface between hydrogenated amorphous silicon (a-Si: H) and crystalline silicon (c-Si) by combining tight-binding molecular dynamics and DFT ab initio electronic structure calculations. We focus on the c-Si(100)(1x1)/a-Si:H, c-Si(100)(2x1)/a-Si:H and c-Si(111)/a-Si: H interfaces, due to their technological relevance. The analysis of atomic rearrangements induced at the interface by the interaction between H and Si allowed us to identify the relevant steps that lead to the transformation from c-Si(100)(1x1)/a-Si:H to c-Si(100)(2x1)/a-Si:H. The interface electronic structure is found to be characterized by spatially localized mid-gap states. Through them we have identified the relevant atomic structures responsible for the interface defect states, namely: dangling-bonds, H bridges, and strained bonds. Our analysis contributes to a better understanding of the role of such defects in c-Si/a-Si:H interfaces.
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