Curvature Effect on the Structure and Electronic Properties of BN Nanoribbons

سال انتشار: 1388
محل انتشار: دوازدهمین سمینار شیمی فیزیک ایران
کد COI اختصاصی: ISPTC12_104
زبان مقاله: انگلیسی
تعداد مشاهده: 644

نویسندگان

Department of Chemistry, K. N. Toosi University of Technology, P.O. Box ۱۵۸۷۵-۴۴۱۶, Tehran, Iran

چکیده

class of inorganic tubular materials have attracted significant attention since their theoretical prediction in 1994 [1]. BNNTs are structural analogues of carbon nanotubes (CNTs) in nature: alternating B and N atoms entirely substitute for C atoms in a graphite–like sheet (honeycomb lattice) with almost no change in atomic spacing. However, the large iconicity of the B-N bonds endows BNNTs with many properties that differ from those of theircarbon analogues. The BNNTs are stable wide–band gap (5.5 eV) semiconductors, independent of tube diameter, helicity and the number of tube walls, whereas the electrical performance of CNTs is a complex functionof many structural parameters, which are difficult to control. Low dimensional BNNRs are promising candidates for building blocks of future nanoelectronic and nanomechanical devices. BNNTs and BNNRs have increasingly attracted wide research interest, Due to their excellent optical and mechanical properties, high thermal conductivity, good oxidation resistivity, and chemical inertness [2]. Despite recent experimental and computational investigations,many questions are still pending. For example it has been yet reported the changing of electronic structure of partially rolled BNNRs in the creation of a BNNTs. In this work, we show through density functional theory calculation, the electronic structures and electro-conductivities of several BNNRs and partially rolled states between BNNRs and BNNTs (Figure 1).

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