Journal
PHYSICAL REVIEW LETTERS
Volume 110, Issue 4, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.110.046804
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Funding
- NSF-Solar Collaborative [DMR-1035468]
- DOE/BES [DE-FG02-06ER46262]
- Deutsche Forschungsgemeinschaft [WI3879/1]
- National Development Agency, Hungary [TAMOP 4.2.2.B-10/1-2010-0009]
- Direct For Mathematical & Physical Scien [1035468] Funding Source: National Science Foundation
- Division Of Materials Research [1035468] Funding Source: National Science Foundation
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We present density functional and many body perturbation theory calculations of the electronic, optical, and impact ionization properties of Si nanoparticles (NPs) with core structures based on high-pressure bulk Si phases. Si particles with a BC8 core structure exhibit significantly lower optical gaps and multiple exciton generation (MEG) thresholds, and an order of magnitude higher MEG rate than diamondlike ones of the same size. Several mechanisms are discussed to further reduce the gap, including surface reconstruction and chemistry, excitonic effects, and embedding pressure. Experiments reported the formation of BC8 NPs embedded in amorphous Si and in amorphous regions of femtosecond-laser doped black silicon. For all these reasons, BC8 nanoparticles may be promising candidates for MEG-based solar energy conversion. DOI: 10.1103/PhysRevLett.110.046804
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