Jump to main content
Jump to site search
Access to RSC content Close the message box

Continue to access RSC content when you are not at your institution. Follow our step-by-step guide.


Issue 7, 2019
Previous Article Next Article

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

Author affiliations

Abstract

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.

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

Back to tab navigation

Article information


Submitted
16 Oct 2018
Accepted
10 Jan 2019
First published
29 Jan 2019

This article is Open Access

RSC Adv., 2019,9, 3877-3883
Article type
Paper

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

A. Mei and X. Luo, RSC Adv., 2019, 9, 3877
DOI: 10.1039/C8RA08547A

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material.

Reproduced material should be attributed as follows:

  • For reproduction of material from NJC:
    [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the Centre National de la Recherche Scientifique (CNRS) and the RSC.
  • For reproduction of material from PCCP:
    [Original citation] - Published by the PCCP Owner Societies.
  • For reproduction of material from PPS:
    [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the European Society for Photobiology, the European Photochemistry Association, and RSC.
  • For reproduction of material from all other RSC journals:
    [Original citation] - Published by The Royal Society of Chemistry.

Information about reproducing material from RSC articles with different licences is available on our Permission Requests page.


Social activity

Search articles by author

Spotlight

Advertisements