New candidate to reach Shockley–Queisser limit: The DFT study of orthorhombic silicon allotrope Si(oP32)
Publication type: Journal Article
Publication date: 2020-02-01
scimago Q1
wos Q2
SJR: 0.816
CiteScore: 9.2
Impact factor: 4.9
ISSN: 00223697, 18792553
General Chemistry
Condensed Matter Physics
General Materials Science
Abstract
In the present study, the unit cell parameters and atomic coordinates are predicted for the Pbcm orthorhombic structure of Si(oP32) modification. This new allotrope of silicon is mechanically stable and stable with respect to the phonon states. The electronic structure of Si(oP32) is calculated for LDA and HSE06 optimized structures. The band gap value Eg = 1.361 eV predicted for Si(oP32) is extremely close to the Shockley–Queisser limit and it indicates that the Si(oP32) modification is a promising material for efficient solar cells. The frequencies of Raman and Infrared active vibrations is calculated for allotrope Si(oP32).
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Total citations:
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Citations from 2024:
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(39%)
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Oreshonkov A. S. et al. New candidate to reach Shockley–Queisser limit: The DFT study of orthorhombic silicon allotrope Si(oP32) // Journal of Physics and Chemistry of Solids. 2020. Vol. 137. p. 109219.
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Oreshonkov A. S., Roginskii E. M., Atuchin V. V. New candidate to reach Shockley–Queisser limit: The DFT study of orthorhombic silicon allotrope Si(oP32) // Journal of Physics and Chemistry of Solids. 2020. Vol. 137. p. 109219.
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TY - JOUR
DO - 10.1016/j.jpcs.2019.109219
UR - https://doi.org/10.1016/j.jpcs.2019.109219
TI - New candidate to reach Shockley–Queisser limit: The DFT study of orthorhombic silicon allotrope Si(oP32)
T2 - Journal of Physics and Chemistry of Solids
AU - Oreshonkov, Aleksandr S.
AU - Roginskii, E. M.
AU - Atuchin, V. V.
PY - 2020
DA - 2020/02/01
PB - Elsevier
SP - 109219
VL - 137
SN - 0022-3697
SN - 1879-2553
ER -
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BibTex (up to 50 authors)
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@article{2020_Oreshonkov,
author = {Aleksandr S. Oreshonkov and E. M. Roginskii and V. V. Atuchin},
title = {New candidate to reach Shockley–Queisser limit: The DFT study of orthorhombic silicon allotrope Si(oP32)},
journal = {Journal of Physics and Chemistry of Solids},
year = {2020},
volume = {137},
publisher = {Elsevier},
month = {feb},
url = {https://doi.org/10.1016/j.jpcs.2019.109219},
pages = {109219},
doi = {10.1016/j.jpcs.2019.109219}
}