Title: Fast algorithm for bandstructure calculation in silicon nanowires using supercell approach

Authors: Ximeng Guan, Zhiping Yu

Addresses: Institute of Microelectronics, Tsinghua University, Beijing 100084, China. ' Institute of Microelectronics, Tsinghua University, Beijing 100084, China

Abstract: Energy bandstructure in silicon nanowires with [100] crystal orientation is calculated using the Tight-Binding (TB) model with supercell approach. Numerical methods are designed according to the physical model to reach an optimal computational performance. Computation results show that the bandstructures of silicon nanowires deviate from that of bulk silicon. The efficiency and accuracy of the TB algorithm are analysed and compared to its counterpart – the Density Functional Theory (DFT). Test examples show that TB delivers a good accuracy while far superior over DFT in terms of computational cost.

Keywords: silicon nanowires; tight-binding model; parallel computation; energy bandstructures; nanoscale technology; nanotechnology; supercell approach; computational cost; accuracy.

DOI: 10.1504/IJCSE.2006.012764

International Journal of Computational Science and Engineering, 2006 Vol.2 No.3/4, pp.129 - 133

Available online: 14 Mar 2007 *

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