Journal
PHYSICAL REVIEW MATERIALS
Volume 1, Issue 7, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevMaterials.1.075408
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Funding
- National Science Foundation [DMR-1508412]
- Theory of Materials Program at the Lawrence Berkeley National Lab - Office of Science, U.S. Department of Energy [DE-AC02-05CH11231]
- Theory of Materials Program at the Lawrence Berkeley National Lab - Office of Basic Energy Sciences, Materials Sciences and Engineering-Division, U.S. Department of Energy [DE-AC02-05CH11231]
- Singapore National Research Foundation (Clean Energy) PhD Scholarship
- Direct For Mathematical & Physical Scien [1508412] Funding Source: National Science Foundation
- Division Of Materials Research [1508412] Funding Source: National Science Foundation
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We introduce a real-space approach to understand the relationship between optical absorption and crystal structure. We apply this approach to alternative phases of silicon, with a focus on the Si-20 crystal phase as a case study. We find that about 83% of the changes in the calculated low-energy absorption in Si-20 as compared to Si in the diamond structure can be attributed to reducing the differences between the on-site energies of the bonding and antibonding orbitals as well as increasing the hopping integrals for specific Si-Si bonds.
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