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Resonance Raman Spectroscopy of Extreme Nanowires and Other 1D Systems
Published on: April 28, 2016
Extended Hückel theory for carbon nanotubes: band structure and transport properties
Andreas Zienert1, Jörg Schuster, Thomas Gessner
1Center for Microtechnologies, Chemnitz University of Technology, 09107 Chemnitz, Germany. andreas.zienert@zfm.tu-chemnitz.de
Abstract:
Extended Hückel theory (EHT) is a well established method for the description of the electronic structure of molecules and solids. In this article, we present a set of extended Hückel parameters for carbon nanotubes (CNTs), obtained by fitting the ab initio band structure of the (6,0) CNT. The new parameters are highly transferable to different types of CNTs. To demonstrate the versatility of the approach, we perform self-consistent EHT-based electron transport calculations for finite length CNTs with metal electrodes.
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