The Electronic Structure of Heterostructured and Superlatticed Si/Ge Nanowires: A Maximally-Localised Wannier Function Approach

Content Provider	Semantic Scholar
Author	Shelley, Matthew Mostofi, Arash A.
Copyright Year	2010
Abstract	Submitted for the MAR10 Meeting of The American Physical Society The Electronic Structure of Heterostructured and Superlatticed Si/Ge Nanowires: A Maximally-Localised Wannier Function Approach MATTHEW SHELLEY, ARASH MOSTOFI, The Thomas Young Centre, Imperial College, London — In recent years, Si/Ge nanowires have generated much interest within condensed matter and electrical engineering communities due to the variety of tunable properties that they exhibit. Heterostructured or superlatticed Si/Ge nanowires have been identified as potential candidates for such thermoelectric applications1 and a detailed knowledge and understanding of their electronic structure would help exploit or maximise this effect. Modelling such systems is a serious challenge for traditional electronic structure methods, such as density functional theory (DFT). The study of systems that are non-periodic, or have very large periodic repeat units, is prohibitive with the traditional plane-wave (PW) formalism of DFT. We have therefore developed a method which combines the accuracy of large-scale PW-DFT calculations with the transferability of a compact basis of maximally-localised Wannier functions (MLWFs). Moving to a MLWF basis allows the Hamiltonians of fragments of a system to be combined to form model Hamiltonians of large disordered systems. We present results on heterostructured and superlatticed Si/Ge nanowires in the ballistic regime with a view to discuss their thermoelectric merit. 1Li et al Appl. Phys. Lett. 83 3186 (2003) Matthew Shelley The Thomas Young Centre, Imperial College, London Date submitted: 17 Nov 2009 Electronic form version 1.4
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Language	English
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Resource Type	Article