Theoretical Prediction and Synthesis of CS x F y Thin Films

• Published in: Journal of physical chemistry. C 2016-05, Vol.120 (17), p.9527-9534
• Main Authors: Goyenola, Cecilia, Lai, Chung-Chuan, Näslund, Lars-Åke, Lu, Jun, Högberg, Hans, Hultman, Lars, Rosen, Johanna, Gueorguiev, Gueorgui K
• Format: Article
• Language: English
• ISSN: 1932-7447; 1932-7455; 1932-7455
• DOI: 10.1021/acs.jpcc.6b02718

A new carbon-based compound: CS x F y is reported. Geometry optimizations and energy calculations were performed by density functional theory on graphene-like model systems containing sulfur and fluorine atoms. It is shown that for [S + F] concentrations in the range of 0–10 at. %, short-range ordered structural characteristics similar to graphene pieces containing ring defects are energetically favorable. The modeling predicts that CS x F y exhibiting graphite and fullerene-like characteristics may be synthesized for the mentioned concentration range. Accordingly, CS x F y thin films were synthesized from a graphite solid target and using sulfur hexafluoride as S and F source. In agreement with the theoretical prediction, transmission electron microscopy characterization and selected area electron diffraction confirmed the presence of small ordered clusters with graphitic features in a sample containing 0.4 at. % of S and 3.4 at. % of F.