TY  - JOUR
AU  - Czaja, Philippe
AU  - Giusepponi, Simone
AU  - Gusso, Michele
AU  - Celino, Massimo
AU  - Aeberhard, Urs
TI  - Computational characterization of a-Si:H/c-Si interfaces
JO  - Journal of computational electronics
VL  - 17
IS  - 4
SN  - 1572-8137
CY  - Dordrecht
PB  - Springer Science + Business Media B.V.
M1  - FZJ-2018-05182
SP  - 1457–1469
PY  - 2018
AB  - We use ab initio molecular dynamics to generate realistic a-Si:H/c-Si interface structures with very low defect-state density by performing a high-temperature annealing. Throughout the annealing, we monitor the evolution of the structural and electronic properties. The analysis of the bonds by means of the electron localization function reveals that dangling bonds move toward the free a-Si:H surface, leaving the interface region itself completely defect free. The hydrogen follows this movement, which indicates that in the case under consideration, hydrogen passivation does not play a significant role at the interface. A configuration with a satisfactory low density of defect states is reached after annealing at 700 K. A detailed characterization of the electronic states in this configuration in terms of their energy, localization, and location reveals that, although no dangling bond states can be found near the interface, localized interface states do exist and are attributed to a potential barrier at the interface. The quantitative description of electronic localization also allows for the determination of the a-Si:H mobility gap, which, together with the c-Si band gap, yields band offsets that are in qualitative agreement with experimental observations.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000456674800007
DO  - DOI:10.1007/s10825-018-1238-1
UR  - https://juser.fz-juelich.de/record/851557
ER  -