کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1517939 | 1511599 | 2009 | 12 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Electronic structure of substitutional defects and vacancies in GaSe
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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
We have investigated the nature of defect states associated with substitutional impurities (Cd, In, Sn) and both Ga and Se vacancies in GaSe using ab initio electronic structure methods within density functional theory. These calculations were done using supercell model allowing for internal atomic relaxation. Binding energies (BEs) of defects obtained in this model are compared with effective mass approximation results. Significant central cell corrections are present for most of the defects. This is consistent with charge densities associated with the defect states that show clearly their strongly localized nature. Because of the difficulties associated with LDA/GGA in giving the correct band gap in semiconductors, we have only compared the acceptor BEs with available experiments. Our theoretical results agree well with the experiment for CdGa and VGa. The fundamental role played by the Ga dimers in the formation of defect states is discussed.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Physics and Chemistry of Solids - Volume 70, Issue 2, February 2009, Pages 344-355
Journal: Journal of Physics and Chemistry of Solids - Volume 70, Issue 2, February 2009, Pages 344-355
نویسندگان
Zs. Rak, S.D. Mahanti, Krishna C. Mandal, N.C. Fernelius,