DFT study of structural and electronic properties of N-Doped Graphenylene
کد مقاله : 1380-PHYSCHEM20
فاطمه فتوی *، 1محسن وفایی، 2محمدرضا حسینی
1هیئت علمی/دانشگاه تربیت مدرس
2دانشجو/تربیت مدرس
چکیده مقاله:
In this work we have performed density functional theory with the plane-wave basis set to study structural and electronic properties of N-doped Graphenylene. Our results show like other nanosheets such as graphene nitrogen, it can affect the intrinsic properties of Graphenylene. The most important effect on electronic properties is the change of direct and narrow band gap. On the other hand, structural properties, like cell parameters modify after nitrogen doping. The results of this research can be considered as promising use of graphenylene in electronic device industry. This two dimensional structure and N-doped one show promising features for the future researches.
کلیدواژه ها:
density functional theory, Graphenylene, plane-wave, Quantum ESPRESSO
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