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Computer Modeling of Electronic Properties of Scroll-like V2O5-based Nanotubes

A. N. Enyashin·V. V. Ivanovskaya·Yu. N. Makurin·A. L. Ivanovskii
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Abstract

Atomic models of quasi-one-dimensional 1D vanadium oxide nanostructures - nanotubes of various morphology (cylinder or scroll-like) formed by rolling (010) single layers of V2O5 are constructed and their electronic properties are studied using the tight-binding band theory. Compared to the cylindrical zigzag (n,0) and armchair (n,n)-like nanotubes, which are uniformly semi-conducting with the bang gap of about 2.5-2.7 eV, the band gap of the scroll-like tubes trends significantly to vanish (up to about 0.1 eV) depending on the atomic configurations of the tubes and inter-wall distances.

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A. N. Enyashin, V. V. Ivanovskaya, Yu. N. Makurin, A. L. Ivanovskii. 2003-09-08. Computer Modeling of Electronic Properties of Scroll-like V2O5-based Nanotubes. https://arxiv.org/abs/cond-mat/0309179

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