کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1593366 1002697 2012 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
First-principles calculations reveal the n-type doping difficulties of group IIIA elements in zinc blende ZnS
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد دانش مواد (عمومی)
پیش نمایش صفحه اول مقاله
First-principles calculations reveal the n-type doping difficulties of group IIIA elements in zinc blende ZnS
چکیده انگلیسی

At present, the n-type doping behavior of ZnS is still under debate. Some groups have reported that it is difficult to obtain low-resistivity n-type ZnS, while others think it is easy. Our first-principles calculations on the n-type doping of group IIIA elements strongly support the former viewpoint. We find that, although AlS−i, GaS−i, and InS−i are shallow donors, their formation energy is very high at the conduction band minimum (CBM). Thus they can not contribute to the n-type conductivity. Other impurities are all deep donors with high formation energy at the CBM, thus having no contributions either. We believe that our results can provide an understanding of the difficulties of n-type doping of ZnS.


► The LDA+U scheme is used to correct the band gap error.
► The formation energy and transition levels are calculated and discussed.
► Neutral and charged impurities in substitutional sites and interstitial sites are considered.
► Our results are in agreement with some experimental reports, and can provide an understanding of n-type doping difficulties of ZnS.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Solid State Communications - Volume 152, Issue 10, May 2012, Pages 864–867
نویسندگان
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