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压力下γ-甘氨酸的结构、电子和光学性质：第一性原理研究

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

作者信息

Mei Aaron, Luo Xuan

机构信息

National Graphene Research and Development Center Springfield Virginia 22151 USA.

出版信息

RSC Adv. 2019 Jan 29;9(7):3877-3883. doi: 10.1039/c8ra08547a. eCollection 2019 Jan 25.

DOI:10.1039/c8ra08547a
PMID:35518109
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9060534/
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.

摘要

结晶氨基酸γ-甘氨酸是一种大带隙绝缘体，在光子学和非线性光学领域展现出应用前景。为了更好地理解其物理性质，基于密度泛函理论，通过第一性原理计算方法研究了压力对γ-甘氨酸的结构、电子和光学性质的影响。发现其带隙为5.026 eV，并且随着压力增加而减小，这是由于导带和价带变宽所致。态密度验证了能带结构中的观察结果，并表明导带主要由O 2p和C 2p轨道主导。使用多体格林函数GW计算了γ-甘氨酸的吸收光谱，结果显示吸收光谱有轻微蓝移。本文所呈现的信息可能有助于更好地理解γ-甘氨酸的结构和光学性质，以便未来应用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ab4d/9060534/d21c34360056/c8ra08547a-f10.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ab4d/9060534/da812278b66b/c8ra08547a-f1.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ab4d/9060534/80a176d85886/c8ra08547a-f6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ab4d/9060534/c5f46ccec90a/c8ra08547a-f7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ab4d/9060534/6949b9870fa6/c8ra08547a-f8.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ab4d/9060534/5f6b39815f24/c8ra08547a-f9.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ab4d/9060534/d21c34360056/c8ra08547a-f10.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ab4d/9060534/da812278b66b/c8ra08547a-f1.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ab4d/9060534/6411dbad685c/c8ra08547a-f4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ab4d/9060534/33de638b84df/c8ra08547a-f5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ab4d/9060534/80a176d85886/c8ra08547a-f6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ab4d/9060534/c5f46ccec90a/c8ra08547a-f7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ab4d/9060534/6949b9870fa6/c8ra08547a-f8.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ab4d/9060534/5f6b39815f24/c8ra08547a-f9.jpg
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