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The structural, electronic and optical properties of γ-glycine under pressure: a first principles study

The crystallized amino acid γ-glycine is a large band gap insulator that shows promise in the fields of photonics and non-linear optics. To better understand its physical properties, the effect of pressure on the structural, electronic and optical properties of γ-glycine were investigated through a...

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Autores principales: Mei, Aaron, Luo, Xuan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2019
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9060534/
https://www.ncbi.nlm.nih.gov/pubmed/35518109
http://dx.doi.org/10.1039/c8ra08547a
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author Mei, Aaron
Luo, Xuan
author_facet Mei, Aaron
Luo, Xuan
author_sort Mei, Aaron
collection PubMed
description The crystallized amino acid γ-glycine is a large band gap insulator that shows promise in the fields of photonics and non-linear optics. To better understand its physical properties, the effect of pressure on the structural, electronic and optical properties of γ-glycine were investigated through a first principles calculation approach based on density functional theory. A band gap of 5.026 eV was found and was shown to decrease with an increase of pressure, due to the widening of the conduction and valence bands. The densities of states verify the observations made in the band structure and exhibit that the conduction bands are dominated by the O 2p and C 2p orbitals. The absorption spectra for γ-glycine was calculated using many-body Green's functions GW and reveals a slight blueshift in the absorption spectra. The information presented in this paper might be useful in better understanding the structural and optical properties of γ-glycine for future application.
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spelling pubmed-90605342022-05-04 The structural, electronic and optical properties of γ-glycine under pressure: a first principles study Mei, Aaron Luo, Xuan RSC Adv Chemistry The crystallized amino acid γ-glycine is a large band gap insulator that shows promise in the fields of photonics and non-linear optics. To better understand its physical properties, the effect of pressure on the structural, electronic and optical properties of γ-glycine were investigated through a first principles calculation approach based on density functional theory. A band gap of 5.026 eV was found and was shown to decrease with an increase of pressure, due to the widening of the conduction and valence bands. The densities of states verify the observations made in the band structure and exhibit that the conduction bands are dominated by the O 2p and C 2p orbitals. The absorption spectra for γ-glycine was calculated using many-body Green's functions GW and reveals a slight blueshift in the absorption spectra. The information presented in this paper might be useful in better understanding the structural and optical properties of γ-glycine for future application. The Royal Society of Chemistry 2019-01-29 /pmc/articles/PMC9060534/ /pubmed/35518109 http://dx.doi.org/10.1039/c8ra08547a Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by/3.0/
spellingShingle Chemistry
Mei, Aaron
Luo, Xuan
The structural, electronic and optical properties of γ-glycine under pressure: a first principles study
title The structural, electronic and optical properties of γ-glycine under pressure: a first principles study
title_full The structural, electronic and optical properties of γ-glycine under pressure: a first principles study
title_fullStr The structural, electronic and optical properties of γ-glycine under pressure: a first principles study
title_full_unstemmed The structural, electronic and optical properties of γ-glycine under pressure: a first principles study
title_short The structural, electronic and optical properties of γ-glycine under pressure: a first principles study
title_sort structural, electronic and optical properties of γ-glycine under pressure: a first principles study
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9060534/
https://www.ncbi.nlm.nih.gov/pubmed/35518109
http://dx.doi.org/10.1039/c8ra08547a
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