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عنوان دوره: اولین همایش ملی توسعه فناوری نانو در علوم پایه و مهندسی

کد مقاله : 1065-DNBSE

دانشگاه تربیت دبیر شهید رجایی

In this study, we tried to evaluate the effect of doping silicene using density functional theory calculations. researchers have been focused on doping silicene with some atoms but in this work after optimization of pristine silicene, it doped with He, B and N atoms. We investigated the effect of doping on electronic properties, energy of HOMO, energy of LUMO and energy gap doped silicene structures. Due to the doping of pristine silicene, the energy gap changed in doped silicene structures than pristine silicene. According to our results, the greatest change was observed for the structure doped with helium atoms. Our results would present a new special plan to study new electronic properties silicene-based devices and their interesting applications such as chemical labelling and sensor.

DFT؛ Doping؛ Energy Gap؛ Silicene

نانوشیمی