Ab initio calculations and the effect of atomic substitution in the Raman spectra of As(Sb,Bi)2S3 films

Abstract

The comparative analysis of the calculated and experimental Raman spectra of non-crystalline As2S3, Bi2S3 and Sb2S3 films (i.e. with exchanging As to Sb, Bi) obtained by flash evaporation on glassy and silicon substrates was performed. The spectra were interpreted and analysed using the results of molecular modelling and ab initio calculations. The structural models used for calculations include both basic building blocks and other types of atomic clusters known for As-S, Bi-S, and Sb-S binary systems. The influence of atomic substitution on the nanostructure of flash evaporated As(Sb,Bi)2S3 films were investigated, observed photo-induced phenomena and related peculiarities were analysed using results of ab initio calculations and discussed in detail. © 2010 Wiley-VCH Verlag GmbH & Co. KGaA.