English   español  
Por favor, use este identificador para citar o enlazar a este item: http://hdl.handle.net/10261/21400
Compartir / Impacto:
Estadísticas
Add this article to your Mendeley library MendeleyBASE
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL
Título

Extended Hückel theory for band structure, chemistry, and transport. II. Silicon

AutorKienle, D.; Bevan, K. H.; Liang, G. C.; Siddiqui, L.; Cerdá, J. I.; Ghosh, A. W.
Fecha de publicación29-ago-2006
EditorAmerican Institute of Physics
CitaciónJournal of Applied Physics 100(4): 043715 (2006)
ResumenIn this second paper, we develop transferable semiempirical extended Hückel theoretical (EHT) parameters for the electronic structure of another technologically important material, namely, silicon. The EHT parameters are optimized to experimental target values of the band dispersion of bulk silicon. We quantitatively benchmark our parameters to bulk electronic properties such as band edge energies and locations, effective masses, and spin-orbit coupling parameters, competitive with a nearest-neighbor sp3d5s* orthogonal tight-binding model for silicon of T. Boykin et al. [Phys. Rev. B 69, 115201 (2004)] that has been widely used to model silicon-based devices (see, e.g., A. Rahman et al. [Jpn. J. Appl. Phys. Part I 44, 2187 (2005)] and J. Wang et al. [Appl. Phys. Lett. 86, 093113 (2005)]). The transferability of the parameters is checked for multiple physical and chemical configurations, specifically, two different reconstructed surfaces, Si(100)-(2×1) and Si(111)-(2×1). The robustness of the parameters to different environments is demonstrated by comparing the surface band structures with density functional theory GW calculations and photoemission/inverse photoemission experiments. We further apply the approach to calculate the one-dimensional band dispersion of an unrelaxed rectangular silicon nanowire and explore the chemistry of surface passivation by hydrogen. Our EHT parameters thus provide a quantitative model of bulk silicon and silicon-based interfaces such as contacts and reconstructed surfaces, which are essential ingredients towards a quantitative quantum transport simulation through silicon-based heterostructures.
Descripción8 pages, 9 figures, 4 tables.
Versión del editorhttp://dx.doi.org/10.1063/1.2259820
URIhttp://hdl.handle.net/10261/21400
DOI10.1063/1.2259820
ISSN0021-8979
Aparece en las colecciones: (ICMM) Artículos
Ficheros en este ítem:
Fichero Descripción Tamaño Formato  
GetPDFServlet.pdf532,87 kBAdobe PDFVista previa
Visualizar/Abrir
Mostrar el registro completo
 

Artículos relacionados:


NOTA: Los ítems de Digital.CSIC están protegidos por copyright, con todos los derechos reservados, a menos que se indique lo contrario.