DFT Investigation Of Structural, Electronical, Optical Properties And Application Graphene By Adsorption Atoms In The Second Row Of The periodic Table
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عنوان دوره: اولین همایش ملی توسعه فناوری نانو در علوم پایه و مهندسی
کد مقاله : 1077-DNBSE
نویسندگان
لرستان- بروجرد-دانشگاه آزاد اسلامی-دانشکده علوم پایه-گروه آموزشی فیزیک
چکیده
Using DFT, we study the electronic and optical properties of graphene with the atoms in second row of the periodic table adsorption. For the adatom studied distorting of the graphene layer is significant and causes a change in hybridization from sp2 to sp3. Also, we found that B, F, and O adsorptions are n-type, p-type and direct semiconductor respectively while N adsorption has a metal behavior. N absorbed graphene shows a magnetic moment, while B, O, and F absorbed graphene show no magnetic moment. The optical absorption spectrum of monolayer graphene calculated for the cases of in-plane (E⊥c), out of plane (E‖c) polarization of light and 45° to the plane of graphene layer and compared with atom adsorption on graphene. For (E⊥c) it observed the graphene is an optical sensor for finding an F atom. In (E‖c) it is an optical sensor for detecting a B atom in the environment.
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