کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1504619 1510996 2013 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
First principles calculations of electronic and optical properties of Ag2S
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد سرامیک و کامپوزیت
پیش نمایش صفحه اول مقاله
First principles calculations of electronic and optical properties of Ag2S
چکیده انگلیسی


• We calculate electronic and optical properties of Ag2S.
• Our calculation procedure involves modified Becke–Johnson density functional.
• It gives a better agreement with experiment for band gap.

A theoretical study of structural, electronic and optical properties of Ag2S is presented using the full potential linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT). In this approach, the modified Becke Johnson (MBJ) potential coupled with Local Density Approximation (LDA) was used for the exchange-correlation potential calculation. Ground state properties are determined for the bulk material in monoclinic phase. Band structure reveals that this compound is a direct energy band gap semiconductor. MBJLDA results for the band gap of this compound are much better than those obtained using LDA, Perdew–Burke–Ernzerhof generalized gradient approximation (PBE-GGA) and Engel–Vosko's GGA (EV-GGA). A very good agreement is observed between MBJLDA band gap and corresponding experimental values as compared to other calculations. Optical constants including the dielectric function, refractive index, extinction coefficient, electron energy loss function, reflectivity and absorption coefficient are obtained and discussed.

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ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Solid State Sciences - Volume 26, December 2013, Pages 65–71
نویسندگان
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