Extended Huckel theory for bandstructure, chemistry, and transport. II. Silicon

Abstract

In this second paper, we develop transferable semi-empirical parameters for the technologically important material, silicon, using Extended Huckel Theory (EHT) to calculate its electronic structure. The EHT-parameters areoptimized to experimental target values of the band dispersion of bulk-silicon. We obtain a very good quantitative match to the bandstructure characteristics such as bandedges and effective masses, which are competitive with the values obtained within an $s{p}^3{d}^5{s}^{\ast }$ orthogonal-tight binding model for silicon. The transferability of the parameters is investigated applying them to different physical and chemical environments by calculating the bandstructure of two reconstructed surfaces with different orientations: Si(100) (2x1) and Si(111) (2x1). The reproduced $\pi$- and ${\pi }^{\ast }$-surface bands agree in part quantitatively with DFT-GW calculations and PES/IPES experiments demonstrating their robustness to environmental changes. We further apply the silicon parameters to describe the 1D band dispersion of a unrelaxed rectangular silicon nanowire (SiNW) and demonstrate the EHT-approach of surface passivation using hydrogen. Our EHT-parameters thus provide a quantitative model of bulk-silicon and silicon-based materials such as contacts and surfaces, which are essential ingredients towards a quantitative quantum transport simulation through silicon-based heterostructures.

9 pages, 9 figures

References in corpus (8)

• The SIESTA method for ab initio order-N materials simulation
• Efficient index handling of multidimensional periodic boundary conditions
• Selfconsistent order-N density-functional calculations for very large systems
• Self-interaction errors in density functional calculations of electronic transport
• Boundary conditions for the electronic structure of finite-extent, embedded semiconductor nanostructures
• Silicon-based molecular electronics
• Extended Huckel theory for bandstructure, chemistry and transport. I. Carbon Nanotubes
• Identifying contact effects in electronic conduction through buckyballs on silicon

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• Diluted chirality dependence in edge rough graphene nanoribbon field-effect transistors
• Incoherent Transport through Molecules on Silicon in the vicinity of a Dangling Bond
• Modeling tunnel field effect transistors - from interface chemistry to non-idealities to circuit level performance
• A Physics Based Multiscale Compact Model of p-i-n Avalanche Photodiodes
• Biaxial Strain Modulated Valence Band Engineering in III-V Digital Alloys
• Real space first-principles derived semiempirical pseudopotentials applied to tunneling magnetoresistance
• Probing molecule-semiconductor interfaces through Metal Molecule Semiconductor transport characteristics