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1.吉林师范大学 物理学院, 吉林 四平 136000
2.吉林师范大学 功能材料物理与化学教育部重点实验室, 吉林 长春 130022
Received:24 March 2023,
Revised:11 April 2023,
Published:05 August 2023
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刘雪婷,刘禹成,赵子昂等.新型二维SiO2结构及面内应变对其光电性质影响的第一性原理研究[J].发光学报,2023,44(08):1496-1504.
LIU Xueting,LIU Yucheng,ZHAO Ziang,et al.A Novel Two-dimensional SiO2 Structure and Influence of In-plane Strain on Its Photoelectric Properties: First-principles Study[J].Chinese Journal of Luminescence,2023,44(08):1496-1504.
刘雪婷,刘禹成,赵子昂等.新型二维SiO2结构及面内应变对其光电性质影响的第一性原理研究[J].发光学报,2023,44(08):1496-1504. DOI: 10.37188/CJL.20230072.
LIU Xueting,LIU Yucheng,ZHAO Ziang,et al.A Novel Two-dimensional SiO2 Structure and Influence of In-plane Strain on Its Photoelectric Properties: First-principles Study[J].Chinese Journal of Luminescence,2023,44(08):1496-1504. DOI: 10.37188/CJL.20230072.
SiO
2
通常以三维晶体或无定形结构存在,限制了其在新技术如新一代集成电路中的应用,因此二维SiO
2
的研究引起了越来越多的关注。本文通过删除三维层状CaAl
2
Si
2
O
8
结构中的Ca和Al原子,直接构建出新的二维SiO
2
构型。采用基于密度泛函理论的第一性原理计算,结构优化获得的新型2D SiO
2
具有
P⁃
62
m
对称性,群号189。通过结合能、弹性系数、分子动力学模拟和声子谱计算,发现新型2D SiO
2
具有高机械稳定性、热力学稳定性和动力学稳定性。电子性质和光学性质计算发现,2D SiO
2
是带隙为6.08 eV绝缘体,且具有良好的光透射率和光导率。此外,通过研究面内双轴应变对2D SiO
2
电子和光学性质的影响,发现2D SiO
2
的带隙和介电函数受面内拉伸应变的影响较压缩应变略大,不过其整体光学性质受应变影响不大,保证了其在实际应用中电子性质和光学性质的稳定性。
SiO
2
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 SiO
2
has attracted more and more attention. In this paper, a new two-dimensional SiO
2
configuration is constructed directly by removing Ca and Al atoms from the three-dimensional layered CaAl
2
Si
2
O
8
structure. Using the first principles calculation based on density functional theory, the structure optimization results in the new 2D SiO
2
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 SiO
2
has high mechanical, thermodynamic and dynamic stability. Further calculations of electronic and optical properties show that 2D SiO
2
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 SiO
2
, it is shown that the band gap and dielectric function of 2D SiO
2
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 SiO
2
is modest, which ensures the stability of the electronic and optical properties in practical applications.
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