Journal
ADVANCED FUNCTIONAL MATERIALS
Volume 30, Issue 22, Pages -Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/adfm.201907210
Keywords
absorption measurements; bandgap engineering; direct bandgap nanocrystals; electronic structure calculations; silicon nanocrystals; silicon-tin nanocrystals
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Funding
- Japanese Society for the Promotion of Science (JSPS)
- New Energy and Industrial Technology Development Organization (NEDO)
- EPSRC [EP/M024938/1, EP/K022237/1] Funding Source: UKRI
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Nanocrystals in the regime between molecules and bulk give rise to unique electronic properties. Here, a thorough study focusing on quantum-confined nanocrystals (NCs) is provided. At the level of density functional theory an approximate (quasi) band structure which addresses both the molecular and bulk aspects of finite-sized NCs is calculated. In particular, how band-like features emerge with increasing particle diameter is shown. The quasiband structure is used to discuss technological-relevant direct bandgap NCs. It is found that ultrasmall Sn NCs have a direct bandgap in their at-nanoscale-stable alpha-phase and for high enough Sn concentration (approximate to 41%) alloyed Si-Sn NCs transition from indirect to direct bandgap semiconductors. The calculations strongly support recent experiments suggesting a direct bandgap for these systems. For a quantitative comparison many-body GW + Bethe-Salpeter equation (BSE) calculations are performed. The predicted optical gaps are close to the experimental data and the calculated absorbance spectra compare well with the corresponding measurements.
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