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Ab Initio Calculation of Infrared and Raman Spectra for Hydrogenated Amorphous Silicon
Author(s) -
Zou XianWu,
Zhang WenBing,
Zhuang HongZhang,
Jin ZhunZhi
Publication year - 1994
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221840229
Subject(s) - raman spectroscopy , ab initio , amorphous silicon , basis set , silicon , infrared , materials science , amorphous solid , infrared spectroscopy , molecular physics , ab initio quantum chemistry methods , chemistry , computational chemistry , crystalline silicon , optics , molecule , physics , crystallography , optoelectronics , density functional theory , organic chemistry
The ab initio method with the STO‐3G basis set is used to calculate the infrared and Raman spectra of hydrogenated amorphous silicon. To remove the systematic deviation of the calculated frequencies due to the finite number of the basis functions and the small size of the cluster, a scaling method is used. The results are in good agreement with the experiments. The calculated results support that there are SiH, SiH 2 , SiH 3 , and (SiH 2 ) n configurations in hydrogenated amorphous silicon. The doublet lines are associated with the SiH 3 configuration.