Dresden 2014 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 33: Nanomaterials II - Tubular nanostructures
MM 33.6: Vortrag
Dienstag, 1. April 2014, 17:15–17:30, IFW A
From metal to semiconductior: an ab initio study of chemically functionalized boron nanotubes — •Viktor Bezugly1,2, Hermut Michael Zopf1, Jens Kunstmann1,3, and Gianaurelio Cuniberti1,2,4 — 1Institute for Materials Science and Max Bergmann Center of Biomaterials, TU Dresden — 2Center for Advancing Electronics Dresden, TU Dresden — 3Department of Chemistry, Columbia University, 3000 Broadway, New York — 4Dresden Center for Computational Materials Science, TU Dresden
Nanotubes of elemental boron have been synthesized in recent years [1]. In contrast to carbon nanotubes (CNTs), boron nanotubes (BNTs) are metallic independent of their diameter and chirality and have higher conductivity than metallic CNTs [1,2]. In our DFT investigations we show how chemical functionalization of single-walled BNTs can tune the basic electronic properties from metallic to semiconducting. The effect can be achieved by atoms or functional groups which have a particular chemical bonding interactions with BNTs. Our result indicate that functionalization of BNTs offers chirality independent control of the electronic structure of the nanotubes, which is paramount for industrial applications.
[1] F. Liu et al., J. Mater. Chem. 20, 2197 (2010); J. Liu, Z. Iqbal, MRS Online Proc. Lib. 1307 (2011) DOI: 10.1557/opl.2011.320.
[2] V. Bezugly et al., ACS Nano 5, 4997 (2011).