کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
11011453 | 1802873 | 2019 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical investigation of lattice dynamics, dielectric properties, infrared reflectivity and Raman intensity spectra of Nowotny chimney-ladder semiconducting silicide Ru2Si3
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
مواد الکترونیکی، نوری و مغناطیسی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Semiconducting silicides are highly promising materials for applications in thermoelectric, photovoltaic and optoelectronic devices. Here, using ab-initio density functional theory, the lattice dynamics, dielectric properties, Infrared (IR) refletivity and Raman intensity spectra of Nowotny chimney-ladder semiconducting silicide Ru2Si3 are investigated. The zone-center phonon mode frequencies are found to be in the range 80-510â¯cmâ1. The Born effective charge tensor, oscillator strength and Infrared activity is found to largest for the mode with frequency 422â¯cmâ1 which is primarily contributed by displacements of Si atoms. The largest Raman activity is obtained for mode with frequency 479â¯cmâ1 which is also dominated by vibrations of Si atoms. Modified Becke-Johnson (MBJ) exchange potential is used to compute the band gap of Ru2Si3 which improves the band gap by â¼8% as compared to that obtained using LDA. The computed Infrared reflectivity and Raman intensity spectra are expected to provide benchmark first-principles theoertical results for comparison with the experiments.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Materials Chemistry and Physics - Volume 222, 15 January 2019, Pages 165-172
Journal: Materials Chemistry and Physics - Volume 222, 15 January 2019, Pages 165-172
نویسندگان
M. Ramesh, Manish K. Niranjan,