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TU Dresden » Faculty of Mechanical Science and Engineering » Institute for Materials Science » Chair of Materials Science and Nanotechnology

» presentations   » 2014.04.01

From metal to semiconductior: an ab initio study of chemically functionalized boron nanotubes

Viktor Bezugly, Hermut Michael Zopf, Jens Kunstmann, Gianaurelio Cuniberti

DPG Frühjahrstagung der Sektion Kondensierte Materie (SKM)

2014.04.01; Dresden, Germany

Nanotubes of elemental boron have been synthesized in recent years. In contrast to carbon nanotubes (CNTs), boron nanotubes (BNTs) are metallic independent of their diameter and chirality and have higher conductivity than metallic CNTs. 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.

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