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Structural, elastic, electronic, and optical properties of defect-chalcopyrite structure CdGa2 X 4 (X = S, Se) compounds

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Abstract

First-principles calculations were performed to investigate the elastic, electronic, and optical properties of defect-chalcopyrite (DC) structure CdGa2 X 4 (X = S, Se) compounds. The present calculations shown that the DC structure CdGa2 X 4 (X = S, Se) compounds are mechanically stable and have similar electronic structures. Optical properties including the dielectric function, optical reflectivity, refractive index and electron energy loss, are discussed for radiation up to 22 eV, and present calculations reveal a weak anisotropy in CdGa2S4 and CdGa2Se4 compounds.

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Acknowledgements

This study was supported in part by the National Natural Science Foundation of China (No. 11047026), the Basic Research Program of Education Bureau of Henan Province in China (No. 2011A140010; 2011A140013) and the Foundation for University Young Core Instructors of Henan Province, China (No. 2010GGJS-066). We gratefully acknowledge the computational resources provided by Prof. Z. X. Yang.

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  1. College of Physics and Information Engineering, Henan Normal University, Xinxiang, 453007, Henan, China

    S.-H. Ma, Z.-Y. Jiao & X.-Z. Zhang

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  1. S.-H. Ma
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  2. Z.-Y. Jiao
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  3. X.-Z. Zhang
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Correspondence to Z.-Y. Jiao.

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Ma, SH., Jiao, ZY. & Zhang, XZ. Structural, elastic, electronic, and optical properties of defect-chalcopyrite structure CdGa2 X 4 (X = S, Se) compounds. J Mater Sci 47, 3849–3854 (2012). https://doi.org/10.1007/s10853-011-6240-y

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