DFT study of structural and electronic properties of N-Doped Graphenylene

سال انتشار: 1396
نوع سند: مقاله کنفرانسی
زبان: انگلیسی
مشاهده: 328

نسخه کامل این مقاله ارائه نشده است و در دسترس نمی باشد

استخراج به نرم افزارهای پژوهشی:

لینک ثابت به این مقاله:

شناسه ملی سند علمی:

ISPTC20_162

تاریخ نمایه سازی: 2 تیر 1397

چکیده مقاله:

In this work we have performed density functional theory with the plane-wave basis set to study structural andelectronic properties of N-doped Graphenylene. Our results show like other nanosheets such as graphenenitrogen, it can affect the intrinsic properties of Graphenylene. The most important effect on electronicproperties is the change of direct and narrow band gap. On the other hand, structural properties, like cellparameters modify after nitrogen doping. The results of this research can be considered as promising use ofgraphenylene in electronic device industry. This two dimensional structure and N-doped one show promisingfeatures for the future researches

نویسندگان

Fatemeh Fotovi

Department of physical chemistry, faculty of science, Trabiat Modares University, Tehran-Iran

Mohsen Vafaee

Department of physical chemistry, faculty of science, Trabiat Modares University, Tehran-Iran

Mohammad Reza Hosseini

Department of physical chemistry, faculty of science, Trabiat Modares University, Tehran-Iran