کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1612076 | 1516304 | 2014 | 11 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Prediction study of structural, electronic and optical properties of XIn2S4 (XÂ =Â Hg, Zn) thiospinels under pressure effect
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
فلزات و آلیاژها
پیش نمایش صفحه اول مقاله

چکیده انگلیسی
First principle calculations are carried out to study the effect of pressure (up to 30Â GPa) on physical properties of HgIn2S4 and ZnIn2S4 thiospinels. A number of structural, electronic and optical parameters are calculated, and equations are developed for their prediction at different pressures. Highly effective all electron FP-LAPW+lo method coupled with two different approximations (GGA+U and mBJ-GGA) provides very accurate results. All relationships developed between pressure and structural parameters are in full accordance with the established theory thus validating the approach used in the current study. Computed In-S bond length for ZnIn2S4 matches closely with the experimental value. The band gap values of 0.920Â eV (1.851Â eV) and 1.68Â eV (2.733Â eV) are obtained with GGA+U (mBJ-GGA) at 0Â GPa for HgIn2S4 and ZnIn2S4, respectively. Additionally, we have calculated the optical properties, namely, the complex dielectric function, refractive index, extinction coefficient, reflectivity, optical conductivity, absorption coefficient and electron energy loss function under pressure effect for radiation up to 30.0Â eV. The first critical point also known as optical's absorption edge calculated with GGA+U (mBJ-GGA) appears at 0.939Â eV (1.891Â eV) and 1.701Â eV (2.981Â eV) for HgIn2S4 and ZnIn2S4, respectively. Variation of the absorption spectrum indicates the prospective use of both compounds for device applications, which can be operated on a wide range of the energy scale. The entire work gives useful results of fundamental importance, which can be utilized for the fabrication of optoelectronic devices.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Alloys and Compounds - Volume 589, 15 March 2014, Pages 353-363
Journal: Journal of Alloys and Compounds - Volume 589, 15 March 2014, Pages 353-363
نویسندگان
Masood Yousaf, F. Inam, R. Khenata, G. Murtaza, A.R.M. Isa, M.A. Saeed,