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Si-24: An Efficient Solar Cell Material

TitleSi-24: An Efficient Solar Cell Material
Publication TypeJournal Article
Year of Publication2017
AuthorsLinghu, Jiajun, Shen Lei, Yang Ming, Xu Shuyan, and Feng Yuan Ping
JournalJ. Phys. Chem. C
Volume121
Pagination15574–15579
Date Published07/2017
ISSN1932-7447
Keywords1st-principles calculations, band-gap problem, defects, density-functional theory, dependence, phase, pressure, si, silicon, solids
Abstract

Si-24, a recently syntheized allotrope of silicon, has received much attention due to its quasi-direct band gap around 1.3 eV. To explore its potential application as a solar cell device, we investigated the doping effect on the electronic properties of Si24 using first-principles calculations. It is found that Si24 can be easily doped as both p- and n-type, and the dopants are readily ionized. Furthermore, the incorporation of these dopants only reduces the band gap of Si24 slightly, which remains in the ideal region for solar cells. Boron and phosphorus are identified as the most promising elements for the p- type and n-type doping in Si24, respectively, due to their low formation energies, small ionization energies, and small reductions in the band gap. These properties suggest great potential in constructing a novel Si-24-based p-n junction which is highly desired for future industrial application of photovoltaic devices.

DOI10.1021/acs.jpcc.7b04032

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