کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7832820 | 1503513 | 2018 | 20 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
DFT study on the electronic structure and optical properties of N, Al, and N-Al doped graphene
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The electronic structures and optical properties of pure, N-doped, Al-doped, and N-Al co-doped graphenes were studied by the first-principle calculation. The pure graphene is a zero bandgap semiconductor. The energy gaps were opened after N, Al, and N-Al doping. The gap value of N-Al co-doped graphene is the largest, 0.47â¯eV, then Al-doped graphene, 0.40â¯eV, and N-doped graphene, 0.21â¯eV. For N-doped graphene, carbon atom loses electrons, nitrogen atom gains electrons, while carbon gains electrons, aluminum atom loses electrons for Al-doped graphene. For N-Al co-doped graphene, aluminum atom loses a bit more electrons (2.31 e) than that in Al-doped graphene (2.27 e), while nitrogen atom gains a lot more electrons (â0.76 e) than that in N-doped graphene (â0.27 e). After N, Al, N-Al doping, the absorption peaks of graphene become weak, especially low frequency peaks of N and Al doping. The absorption curve of N-Al doped graphene is similar with that of pure graphene. However, the absorption peak of low frequency for N-Al doped graphene shifts to low energy relative to pure graphene, showing that it is easier for the transitions between Ï and Ïâ, and lead to the opened gap.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Applied Surface Science - Volume 459, 30 November 2018, Pages 354-362
Journal: Applied Surface Science - Volume 459, 30 November 2018, Pages 354-362
نویسندگان
Xi Zhou, Cuihua Zhao, Guofei Wu, Jianhua Chen, Yuqiong Li,