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Title: Real-space study of the optical absorption in alternative phases of silicon

Abstract

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.

Authors:
; ; ;
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE
OSTI Identifier:
1544344
Resource Type:
Journal Article
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Volume: 1; Journal Issue: 7; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English

Citation Formats

Ong, Chin Shen, Coh, Sinisa, Cohen, Marvin L., and Louie, Steven G. Real-space study of the optical absorption in alternative phases of silicon. United States: N. p., 2017. Web. doi:10.1103/PhysRevMaterials.1.075408.
Ong, Chin Shen, Coh, Sinisa, Cohen, Marvin L., & Louie, Steven G. Real-space study of the optical absorption in alternative phases of silicon. United States. doi:10.1103/PhysRevMaterials.1.075408.
Ong, Chin Shen, Coh, Sinisa, Cohen, Marvin L., and Louie, Steven G. Fri . "Real-space study of the optical absorption in alternative phases of silicon". United States. doi:10.1103/PhysRevMaterials.1.075408.
@article{osti_1544344,
title = {Real-space study of the optical absorption in alternative phases of silicon},
author = {Ong, Chin Shen and Coh, Sinisa and Cohen, Marvin L. and Louie, Steven G.},
abstractNote = {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.},
doi = {10.1103/PhysRevMaterials.1.075408},
journal = {Physical Review Materials},
issn = {2475-9953},
number = 7,
volume = 1,
place = {United States},
year = {2017},
month = {12}
}

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