A Novel Two-dimensional SiO2 Structure and Influence of In-plane Strain on Its Photoelectric Properties: First-principles Study

被引：0

作者：

Liu X. ^{[1
,2
]}

Liu Y. ^{[1
]}

Zhao Z. ^{[1
]}

Wang D. ^{[1
,2
]}

Zhang Y. ^{[1
,2
]}

Feng M. ^{[1
,2
]}

机构：

[1] College of Physics, Jilin Normal University, Siping

[2] Key Laboratory of Functional Materials Physics and Chemistry of Ministry of Education, Jilin Normal University, Changchun

来源：

Faguang Xuebao/Chinese Journal of Luminescence | 2023年 / 44卷 / 08期

关键词：

electronic properties; first-principles calculations; optical properties; two-dimensional SiO[!sub]2[!/sub;

D O I：

10.37188/CJL.20230072

中图分类号：

学科分类号：

摘要：

SiO2 usually exists in three-dimensional crystal or amorphous structure， which limits its application in new technologies such as new integrated circuits， so the research on two-dimensional SiO2 has attracted more and more attention. In this paper， a new two-dimensional SiO2 configuration is constructed directly by removing Ca and Al atoms from the three-dimensional layered CaAl2Si2O8 structure. Using the first principles calculation based on density functional theory， the structure optimization results in the new 2D SiO2 with P⁃62m symmetry and group number 189. Through calculating binding energy， elastic coefficient， molecular dynamics simulation and phonon spectrum， it is found that the new 2D SiO2 has high mechanical， thermodynamic and dynamic stability. Further calculations of electronic and optical properties show that 2D SiO2 is an insulator with band gap of 6.08 eV， and has good optical transmittance and optical conductivity. In addition， by studying the effect of in-plane biaxial strain on the electronic and optical properties of 2D SiO2， it is shown that the band gap and dielectric function of 2D SiO2 are slightly more affected by the in-plane tensile strain than by the compression strain， but the strain impact on the overall optical properties of 2D SiO2 is modest， which ensures the stability of the electronic and optical properties in practical applications. © 2023 Chines Academy of Sciences. All rights reserved.

引用

页码：1496 / 1504

页数：8

共 33 条

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