کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1561249 | 1513936 | 2013 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Density functional theory study the effects of point defects in β-In2S3
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
سایر رشته های مهندسی
مکانیک محاسباتی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Using density functional theory calculations, the effects of point defects, including sulfur vacancy, indium vacancy, and niobium doping, on the crystal structure, electronic structure, and optical properties of β-In2S3 have been investigated. If the host contains the sulfur or indium vacancy, its band gap will be narrowed, while the niobium doping slightly broadens the band gap of β-In2S3. In the case of indium vacancy or niobium doping, the point defect introduces some impurity energy levels above the top of the valence band or below the bottom of the conduction band. These impurity energy levels could act as the intermediate band, which is used in the multi-photon absorption. Combined with the calculated results, accurate molecular orbital diagrams are proposed.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 73, June 2013, Pages 139-145
Journal: Computational Materials Science - Volume 73, June 2013, Pages 139-145
نویسندگان
Zongyan Zhao, Juan Yi, Dacheng Zhou,