Half-filled intermediate bands Si material formed by energetically metastable interstitial sulfur atom

2016/11/16 by Kefan Wang, Wang, Ke-Fan, Ming‐Guo Liu +9
Engineering · Materials Science · Physics and Astronomy · #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Nanowire Synthesis and Applications #Semiconductor materials and interfaces #Silicon Nanostructures and Photoluminescence

paper · pdf · doi:10.48550/arxiv.1611.05208

openalex publication_date 2016/11/16 · openalex created_date 2016/11/30 · openalex updated_date 2026/07/28

Abstract

Hyperdoped metastable sulfur atoms endow crystalline silicon with a strong sub-bandgap light absorption. In order to explore such metastable states, we develop a new high-throughput first-principles calculation method to search for all of the energetically metastable states for an interstitial sulfur atom inside crystalline silicon. Finally, we obtain sixty-three metastable interstitial states and they can be classified into ten types. Interestingly, twenty-eight (44% in total) of lower-energy metastable states can produce a well-isolated and half-filled intermediate band (IB) inside silicon forbidden gap, which makes sulfur hyperdoped silicon to be a desirable material for IB solar cells.

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