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

Zhang, Haidong; Liu, Hanyu; Wei, Kaya; Kurakevych, Oleksandr O.; Le Godec, Yann; Liu, Zhenxian; Martin, Joshua; Guerrette, Michael; Nolas, George S.; Strobel, Timothy A.

doi:10.1103/PhysRevLett.118.146601

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

Journal Article · Mon Apr 03 00:00:00 EDT 2017 · Physical Review Letters

DOI:https://doi.org/10.1103/PhysRevLett.118.146601· OSTI ID:1388062

Zhang, Haidong ^[1]; Liu, Hanyu ^[1]; Wei, Kaya ^[2]; Kurakevych, Oleksandr O. ^[3]; Le Godec, Yann ^[3]; Liu, Zhenxian ^[1]; Martin, Joshua ^[4]; Guerrette, Michael ^[1]; Nolas, George S. ^[2]; Strobel, Timothy A. ^[1]

Carnegie Inst. of Washington, Washington, DC (United States)
Univ. of South Florida, Tampa, FL (United States)
Sorbonne Univ., Paris (France)
National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States)

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.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Energy Frontier Research in Extreme Environments (EFree)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0001057; FG02-04ER46145

OSTI ID:: 1388062

Alternate ID(s):: OSTI ID: 1349707

Report Number(s):: BNL-114579-2017-JA; PRLTAO

Journal Information:: Physical Review Letters, Vol. 118, 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; ISSN 0031-9007

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 46 works

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

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