DFT/TDDFT Investigation of Electronic, Magnetic, and Optical Properties of Graphene Containing Different Values of Se Impurity

Аннотация

Continuing this trend leads to metallic property for gr + Se (5.5%) and gr t Se (12.5%) cases. By decreasing the percentage of Se impurity as a nonthermal 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.