03 خرداد 1403
رعد چگل

رعد چگل

مرتبه علمی: دانشیار
نشانی: دانشگاه ملایر
تحصیلات: دکترای تخصصی / نانو اپتیک
تلفن: 09166615727
دانشکده: دانشکده علوم پایه

مشخصات پژوهش

عنوان
Ab initio density functional theory investigation of Li-intercalated silicon carbide nanotube bundles
نوع پژوهش مقاله چاپ شده
کلیدواژه‌ها
Density functional theorySiC nanotubeIntercalationElectronic structure
سال 1388
مجله PHYSICS LETTERS A
پژوهشگران رعد چگل

چکیده

We present the results of ab initio density functional theory calculations on the energetic, and geometric and electronic structure of Li-intercalated () silicon carbide nanotube (SiCNT) bundles. Our results show that intercalation of lithium leads to the significant changes in the geometrical structure. The most prominent effect of Li intercalation on the electronic band structure is a shift of the Fermi energy which occurs as a result of charge transfer from lithium to the SiCNTs. All the Li-intercalated () SiCNT bundles are predicted to be metallic representing a substantial change in electronic properties relative to the undoped bundle, which is a wide band gap semiconductor. Both inside of the nanotube and the interstitial space are susceptible for intercalation. The present calculations suggest that the SiCNT bundle is a promising candidate for the anode material in battery applications.