Wannier-functions characterization of floating bonds in a-Si

1999/11/30 by M. Fornari, Marco Fornari, Nicola Marzari +8
Engineering · Materials Science · Physics and Astronomy · #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Semiconductor materials and interfaces #Silicon Nanostructures and Photoluminescence #Thin-Film Transistor Technologies #cond-mat.mtrl-sci

paper · pdf · doi:10.48550/arxiv.cond-mat/9911485

Proceedings of the "Workshop of Computational Material Science, Cagliari 1999"

arxiv created 1999/11/30 · openalex publication_date 1999/11/30 · arxiv updated 2009/11/30 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

We investigate the electronic structure of over-coordinated defects in amorphous silicon via density-functional total-energy calculations, with the aim of understanding the relationship between topological and electronic properties on a microscopic scale. Maximally-localized Wannier functions are computed in order to characterize the bonding and the electronic properties of these defects. The five-fold coordination defects give rise to delocalized states extending over several nearest neighbors, and therefore to very polarizable bonds and anomalously high Born effective charges for the defective atoms.

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