کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7920720 | 1511507 | 2016 | 17 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Band structure and optical transitions in the Hg3Se2Cl2 crystals
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
مواد الکترونیکی، نوری و مغناطیسی
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چکیده انگلیسی
First-principles calculations of the band structure for Hg3Se2Cl2 crystal were performed by means of density functional theory (DFT). The exchange and correlation potential was described within a framework of the local density approximation based on exchange-correlation energy optimization to calculate the total energy. DOS/PDOS and valence charge distribution were studied in details. Absorption near the fundamental edge was found to be due to indirect and direct allowed transitions. For device applications based on Hg3Se2Cl2 crystal, understanding these fundamental issues is highly important and essential. It should be noted that optoelectronic applications of Hg3Se2Cl2 are caused by coexistence of the large polarized Hg cations and a huge contribution of an harmonic phonon subsystem caused by anions.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Physics and Chemistry of Solids - Volume 99, December 2016, Pages 153-158
Journal: Journal of Physics and Chemistry of Solids - Volume 99, December 2016, Pages 153-158
نویسندگان
O.V. Bokotey, V.V. Vakulchak, I.I. Nebola, A.A. Bokotey,