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Graphenes
DFT/TDDFT investigation of electronic, magnetic, and optical properties of graphene containing different values of Se impurity
Ya. S. Ardakania, M. Moradib a Physics Department, College of Sciences, Shiraz University,
Shiraz 71946-84795, Iran
b Institute of Nanotechnology, Shiraz University,
Shiraz 71454, Iran
Abstract:
The electronic, magnetic, and optical properties of graphene (gr) containing selenium impurities of 2, 3, 5.5, and 12.5% were calculated by DFT. By increasing the percentage of Se impurity, the energy gap decreases from about 0.3 eV for the gr + Se (2%), to about 0.1 eV for gr + Se (3%) monolayer. Continuing this trend leads to metallic property for gr + Se (5.5%) and gr + Se (12.5%) cases. By decreasing the percentage of Se impurity as a non-thermal control parameter, the magnetization started from zero and gradually increased so that the phase transition occurred. By calculating optical properties, using TDDFT, we found that in the absorption spectrums, a visible peak appeared for the cases of Se (3%) and Se (5.5%), and in the gr + Se (12.5%) layer, there exist an infrared shoulder. Also, except for gr + Se (3%), other cases have one peak in the UVA range. Finally, in the gr + Se (2%) case, for all optical variables, the peaks are sharper and stronger, therefore this case could behave as a quantum dot.
Keywords:
graphene, Se impurity, density functional theory (DFT), semiconductor, time-dependent density functional theory (TDDFT).
Received: 02.02.2020 Revised: 02.02.2020 Accepted: 26.02.2020
Citation:
Ya. S. Ardakani, M. Moradi, “DFT/TDDFT investigation of electronic, magnetic, and optical properties of graphene containing different values of Se impurity”, Fizika Tverdogo Tela, 62:7 (2020), 1122; Phys. Solid State, 62:7 (2020), 1262–1270
Linking options:
https://www.mathnet.ru/eng/ftt10185 https://www.mathnet.ru/eng/ftt/v62/i7/p1122
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Abstract page: | 45 | Full-text PDF : | 7 |
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