A Theoretical Study on Silicene Sheet Doped with N, B and F Atoms
محل انتشار: بیست و یکمین کنفرانس شیمی فیزیک انجمن شیمی ایران
سال انتشار: 1397
نوع سند: مقاله کنفرانسی
زبان: انگلیسی
مشاهده: 406
نسخه کامل این مقاله ارائه نشده است و در دسترس نمی باشد
- صدور گواهی نمایه سازی
- من نویسنده این مقاله هستم
استخراج به نرم افزارهای پژوهشی:
شناسه ملی سند علمی:
ISPTC21_086
تاریخ نمایه سازی: 30 دی 1397
چکیده مقاله:
Silicon has been applied as an industrial material since the last century [1]. Recently,adsorption and storage capacity of silicene can be improved by introducing intrinsic or extrinsicdefects, defects in the structure may occur, as vacancies or atomic substitutions [2]. For this reason,we have investigated theoretically the creation of di-vacancies silicone sheet, as well as the B, N and Fdoping of silicene. Using the first-principles method with the generalized gradient approximation (GGA)in the parameterization of Perdew-Burke-Ernzerhof (PBE), as implemented in the Dmol3 package [3,4]. We have found that B, N and F interact forcefully with Si atoms. Besides, when the vacancies aregenerated, the dangling bonds are saturated in pairs to form new bonds. According to the obtained resultsfor di-vacancy (DV) and doping di-vacancy structure sDV - B2, DV - B4 DV - N2, DV- N4, DV - F2 and DV - F4, we concluded that new chemical modifications can be used to modify the electronic properties of silicene sheet.
نویسندگان
Zahra Hasanzadeh Tazeh Gheshlagh
Department of Chemistry, Faculty of Science, Islamic Azad University, Center Tehran Branch, Tehran, Iran
Javad Beheshtian
Department of Chemistry, Faculty of Science, shahid Rajaee Teacher Training University,P.O. Box: ۱۶۸۷۵-۱۶۳, Tehran, Iran
Sakineh Mansouri
Department of Chemistry, Faculty of Science, Islamic Azad University, Center Tehran Branch, Tehran, Iran
Afshin Taghvamanesh
Department of Chemistry, Faculty of Science, Islamic Azad University, Center Tehran Branch, Tehran, Iran