کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5496798 | 1399867 | 2017 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Influence of nitrogen-doping concentration on the electronic structure of CuAlO2 by first-principles studies
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک و نجوم (عمومی)
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چکیده انگلیسی
Effect of N doping concentration on the electronic structure of N-doped CuAlO2 was investigated by density functional theory based on generalized-gradient approximation plus orbital potential. Lattice parameters a and c both increase with increasing N-doping concentration. Formation energies increase with increasing N doping concentration and all N-doped CuAlO2 were structurally stable. The calculated band gaps for N-doped CuAlO2 narrowed compared to pure CuAlO2, which was attributed to the stronger hybridization between Cu-3d and N-2p states and the downward shift of Cu-3p states in conduction bands. The higher the N-doping concentration is, the narrower the band gap. N-doped CuAlO2 shows a typical p-type semiconductor. The band structure changed from indirect to direct after N doping which will benefit the application of the CuAlO2 materials in optoelectronic and electronic devices.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physics Letters A - Volume 381, Issue 5, 5 February 2017, Pages 520-523
Journal: Physics Letters A - Volume 381, Issue 5, 5 February 2017, Pages 520-523
نویسندگان
Wei-wei Liu, Hong-xia Chen, Cheng-lin Liu, Rong Wang,