کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1561067 1513926 2014 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Electronic structure and linear optical properties of Sr2CdWO6 through Modified Becke-Johnson potential
موضوعات مرتبط
مهندسی و علوم پایه سایر رشته های مهندسی مکانیک محاسباتی
پیش نمایش صفحه اول مقاله
Electronic structure and linear optical properties of Sr2CdWO6 through Modified Becke-Johnson potential
چکیده انگلیسی
The electronic structure and optical properties of Sr2CdWO6 in both monoclinic (at room temperature) and tetragonal (at 1105 K) phases have been investigated using density functional theory. The indirect band gap of the material is measured at room temperature using UV-visible spectroscopy and found to be of 5.55 eV. The calculated band gap energy of 3.05 eV for monoclinic phase is found to be less than the experimentally obtained band gap. The calculated band gap energy in tetragonal phase is found to be of 3.44 eV. The band gap values for both the phases are significantly improved by the application of modified Becke-Johnson (mBJ) potential. The real and imaginary parts of the optical dielectric function, electron energy loss spectrum and the optical reflectivity are calculated. The interband contributions to the optical properties have been analyzed using its electronic band structure. This comprehensive theoretical study of the optoelectronic properties predicts that this material can effectively be used in optical devices.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 83, 15 February 2014, Pages 303-308
نویسندگان
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