RT info:eu-repo/semantics/article
T1 Atomistic study of the structural and electronic properties of a-Si:H/c-Si interfaces
A1 Santos Tejido, Iván
A1 Cazzaniga, Marco
A1 Onida, Giovanni
A1 Colombo, Luciano
K1 Hydrogenated amorphous silicon
K1 Crystalline silicon
K1 Silicio
AB 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)(1×1)/a-Si:H, c-Si(100)(2×1)/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)(1×1)/a-Si:H to c-Si(100)(2×1)/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.
PB IOP Publishing
SN 0953-8984
YR 2014
FD 2014
LK http://uvadoc.uva.es/handle/10324/28619
UL http://uvadoc.uva.es/handle/10324/28619
LA eng
NO Journal of Physics: Condensed Matter, 2014, Volume 26, Number 9
NO Producción Científica
DS UVaDOC
RD 20-abr-2024