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Title: BC8 Silicon (Si-III) is a Narrow-Gap Semiconductor

Abstract

Large-volume, phase-pure synthesis of BC8 silicon ($$Ia\bar{3}$$, cI16) has allowed bulk measurements of optical, electronic, and thermal properties. Unlike previous reports that conclude BC8-Si is semimetallic, we demonstrate that this phase is a direct band gap semiconductor with a very small energy gap and moderate carrier concentration and mobility at room temperature, based on far- and midinfrared optical spectroscopy, temperature-dependent electrical conductivity, Seebeck and heat capacity measurements. Samples exhibit a plasma wavelength near 11 μm, indicating potential for infrared plasmonic applications. Thermal conductivity is reduced by 1–2 orders of magnitude depending on temperature as compared with the diamond cubic (DC-Si) phase. The electronic structure and dielectric properties can be reproduced by first-principles calculations with hybrid functionals after adjusting the level of exact Hartree–Fock (HF) exchange mixing. These results clarify existing limited and controversial experimental data sets and ab initio calculations.

Authors:
 [1];  [1];  [2];  [3];  [3];  [1];  [4];  [1];  [2];  [1]
  1. Carnegie Inst. of Washington, Washington, DC (United States)
  2. Univ. of South Florida, Tampa, FL (United States)
  3. Sorbonne Univ., Paris (France)
  4. National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States)
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Energy Frontier Research in Extreme Environments (EFree)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1388062
Alternate Identifier(s):
OSTI ID: 1349707
Report Number(s):
BNL-114579-2017-JA
Journal ID: ISSN 0031-9007; PRLTAO
Grant/Contract Number:  
SC0001057; FG02-04ER46145
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review Letters
Additional Journal Information:
Journal Volume: 118; Journal Issue: 14; Related Information: EFree partners with Carnegie Institution of Washington (lead); California Institute of Technology; Colorado School of Mines; Cornell University; Lehigh University; Pennsylvania State University; Journal ID: ISSN 0031-9007
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; catalysis (heterogeneous); solar (photovoltaic); phonons, thermoelectric; energy storage (including batteries and capacitors); hydrogen and fuel cells; superconductivity; charge transport; mesostructured materials; materials and chemistry by design; synthesis (novel materials)

Citation Formats

Zhang, Haidong, Liu, Hanyu, Wei, Kaya, Kurakevych, Oleksandr O., Le Godec, Yann, Liu, Zhenxian, Martin, Joshua, Guerrette, Michael, Nolas, George S., and Strobel, Timothy A. BC8 Silicon (Si-III) is a Narrow-Gap Semiconductor. United States: N. p., 2017. Web. doi:10.1103/PhysRevLett.118.146601.
Zhang, Haidong, Liu, Hanyu, Wei, Kaya, Kurakevych, Oleksandr O., Le Godec, Yann, Liu, Zhenxian, Martin, Joshua, Guerrette, Michael, Nolas, George S., & Strobel, Timothy A. BC8 Silicon (Si-III) is a Narrow-Gap Semiconductor. United States. https://doi.org/10.1103/PhysRevLett.118.146601
Zhang, Haidong, Liu, Hanyu, Wei, Kaya, Kurakevych, Oleksandr O., Le Godec, Yann, Liu, Zhenxian, Martin, Joshua, Guerrette, Michael, Nolas, George S., and Strobel, Timothy A. Mon . "BC8 Silicon (Si-III) is a Narrow-Gap Semiconductor". United States. https://doi.org/10.1103/PhysRevLett.118.146601. https://www.osti.gov/servlets/purl/1388062.
@article{osti_1388062,
title = {BC8 Silicon (Si-III) is a Narrow-Gap Semiconductor},
author = {Zhang, Haidong and Liu, Hanyu and Wei, Kaya and Kurakevych, Oleksandr O. and Le Godec, Yann and Liu, Zhenxian and Martin, Joshua and Guerrette, Michael and Nolas, George S. and Strobel, Timothy A.},
abstractNote = {Large-volume, phase-pure synthesis of BC8 silicon ($Ia\bar{3}$, cI16) has allowed bulk measurements of optical, electronic, and thermal properties. Unlike previous reports that conclude BC8-Si is semimetallic, we demonstrate that this phase is a direct band gap semiconductor with a very small energy gap and moderate carrier concentration and mobility at room temperature, based on far- and midinfrared optical spectroscopy, temperature-dependent electrical conductivity, Seebeck and heat capacity measurements. Samples exhibit a plasma wavelength near 11 μm, indicating potential for infrared plasmonic applications. Thermal conductivity is reduced by 1–2 orders of magnitude depending on temperature as compared with the diamond cubic (DC-Si) phase. The electronic structure and dielectric properties can be reproduced by first-principles calculations with hybrid functionals after adjusting the level of exact Hartree–Fock (HF) exchange mixing. These results clarify existing limited and controversial experimental data sets and ab initio calculations.},
doi = {10.1103/PhysRevLett.118.146601},
journal = {Physical Review Letters},
number = 14,
volume = 118,
place = {United States},
year = {Mon Apr 03 00:00:00 EDT 2017},
month = {Mon Apr 03 00:00:00 EDT 2017}
}

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