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, Weinheim)

Coherent Light Photo-modification, Mass Transport Effect, and Surface Relief Formation in AsxS100-x Nanolayers: Absorption Edge, XPS, and Raman Spectroscopy Combined with Profilometry Study

“…The measurements were made in micro-Raman configuration with using back-scattering geometry. In order to avoid stimulated by this laser photoinduced changes in the structure of the samples, the output power of the excitation source was limited by optical filters [17]. …”

Composition and local atomic environment in As₂Se₃ films and their changes under the coherent radiation

“…Крім того, для інтерпретації експериментальних результатів застосовується моделювання структури, зокрема методами молекулярної динаміки та розрахунками з перших принципів [5]. Так, поєднання результатів експериментальних досліджень спектрів КР з першопринципними розрахунками дало змогу трактувати структуру та фотохімічні перетворення халькогенідних стекол As-S, Ge-S на атомному рівні [6].…”

Structural Distortions and Energy Band Structure of Ag‐Doped As2S3 and Ag2S3

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