Electronic structure engineering of diamond nanowires by studying the effects of substitution and growth orientation

سال انتشار: 1402
نوع سند: مقاله ژورنالی
زبان: انگلیسی
مشاهده: 120

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شناسه ملی سند علمی:

JR_PPAM-3-1_002

تاریخ نمایه سازی: 26 شهریور 1403

چکیده مقاله:

In this paper boron doped carbon nanowires have been studied by density functional theory (DFT) with the help of hybrid approximation. The morphology of the studied carbon nanowires with diamond structure, was cylindrical with [۱۰۰], [۱۱۰], and [۱۱۱] growth directions. The carbon atoms on the lateral surfaces were saturated by hydrogen atoms. The results showed that the band gap energy of carbon nanowires has decreased compared to bulk diamond by reducing the quantum dimensions to one dimension. Then the effect of boron atom substitution was studied. The calculation results revealed that changing the growth direction causes interesting behaviors in the study of atomic substitution. Hence, using boron atom dopants are very important in increasing the density of electronic states in [۱۰۰] and [۱۱۰] directions. Substitution and change in growth direction caused a change in the position of the Fermi level. Boron substitution in [۱۱۰] carbon nanowire caused the metallization of the structure, for the nanowire with [۱۱۱] growth direction it caused a change in semiconductor type, and for the nanowire with [۱۰۰] growth direction it caused the band gap energy to decrease.

نویسندگان

Seyyed Mostafa Monavari

Faculty of Physics, Semnan University, P.O. Box: ۳۵۱۹۵-۳۶۳, Semnan, Iran

Nafiseh Memarian

Faculty of Physics, Semnan University, P.O. Box: ۳۵۱۹۵-۳۶۳, Semnan, Iran

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