A Novel Two-dimensional SiO<sub>2</sub> Structure and Influence of In-plane Strain on Its Photoelectric Properties: First-principles Study

LIU Xueting; LIU Yucheng; ZHAO Ziang; WANG Dandan; ZHANG Yong; FENG Ming

doi:10.37188/CJL.20230072

您当前的位置：

首页 >

文章列表页 >

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

Theoretical Calculation and Spectral Analysis | 更新时间：2023-09-06

- A Novel Two-dimensional SiO₂ Structure and Influence of In-plane Strain on Its Photoelectric Properties: First-principles Study
  增强出版
- Chinese Journal of Luminescence Vol. 44, Issue 8, Pages: 1496-1504(2023)
- 作者机构：
  
  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
- 作者简介：
- 基金信息：
  
  Natural Science Foundation of Jilin Province Program(YDZJ202201ZYTS307;20210101409JC)
- DOI：10.37188/CJL.20230072
  CLC：
扫描看全文
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 44(8):1496-1504(2023)
DOI：

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 44(8):1496-1504(2023) DOI： 10.37188/CJL.20230072.

摘要

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。

Abstract

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.

关键词

二维SiO2电子性质光学性质第一性原理计算

Keywords

two-dimensional SiO2electronic propertiesoptical propertiesfirst-principles calculations

references

SCHINDLE C， WEIDES M， KOZICKI M N， et al. Ultra-low current resistive memory based on Cu-SiO2 ［C］. Proceedings of 2008 IEEE Silicon Nanoelectronics Workshop， Honolulu， 2008： 1-2. doi: 10.1109/snw.2008.5418475http://dx.doi.org/10.1109/snw.2008.5418475

LIU S R， LUO S T， WU X D， et al. Application of silica-alumina as hydrothermally stable supports for Pt catalysts for acid-assisted soot oxidation ［J］. Rare Met.， 2023， 42（5）： 1614-1623. doi: 10.1007/s12598-022-02199-4http://dx.doi.org/10.1007/s12598-022-02199-4

KIM S G， SHIN H， PARK J S， et al. Effect of SiO2 addition to BaO-ZnO-B2O3 glass on dielectric and thermal properties for application to barrier ribs of plasma display panels ［J］. J. Electroceram.， 2005， 15（2）： 129-134. doi: 10.1007/s10832-005-1397-xhttp://dx.doi.org/10.1007/s10832-005-1397-x

HU G J， XIAO Y X， YING J. Nano-SiO2 and silane coupling agent co-decorated graphene oxides with enhanced anti-corrosion performance of epoxy composite coatings ［J］. Int. J. Mol. Sci.， 2021， 22（20）： 11087-1-12. doi: 10.3390/ijms222011087http://dx.doi.org/10.3390/ijms222011087

WANG H， CHEN Z W， DENG X Y， et al. Template-free synthesis of macroporous SiO2 catalyst supports for diesel soot combustion ［J］. Ind. Eng. Chem. Res.， 2018， 57（34）： 11600-11607. doi: 10.1021/acs.iecr.8b02746http://dx.doi.org/10.1021/acs.iecr.8b02746

YU X H， ZHAO Z， WEI Y C， et al. Three-dimensionally ordered macroporous SiO2-supported transition metal oxide catalysts： facile synthesis and high catalytic activity for diesel soot combustion ［J］. RSC Adv.， 2015， 5（61）： 49780-49790. doi: 10.1039/c5ra07078chttp://dx.doi.org/10.1039/c5ra07078c

SCHROEDER T， ADELT M， RICHTER B， et al. Epitaxial growth of SiO2 on Mo（112）［J］. Surf. Rev. Lett.， 2000， 7（1-2）： 7-14.

HEYDE M， SHAIKHUTDINOV S， FREUND H J， et al. Two-dimensional silica： crystalline and vitreous ［J］. Chem. Phys. Lett.， 2012， 550： 1-7. doi: 10.1016/j.cplett.2012.08.063http://dx.doi.org/10.1016/j.cplett.2012.08.063

NOVOSELOV K S， GEIM A K， MOROZOV S V， et al. Electric field effect in atomically thin carbon films ［J］. Science， 2004， 306（5696）： 666-669. doi: 10.1126/science.1102896http://dx.doi.org/10.1126/science.1102896

LIU L， PARK J， SIEGEL D A， et al. Heteroepitaxial growth of two-dimensional hexagonal boron nitride templated by graphene edges ［J］. Science， 2014， 343（6167）： 163-167. doi: 10.1126/science.1246137http://dx.doi.org/10.1126/science.1246137

ROBERTSON J， LIU X， YUE C L， et al. Wafer-scale synthesis of monolayer and few-layer MoS2 via thermal vapor sulfurization ［J］. 2D Mater.， 2017， 4（4）： 045007-1-21. doi: 10.1088/2053-1583/aa8678http://dx.doi.org/10.1088/2053-1583/aa8678

LEE K， KIM S W， TODA Y， et al. Dicalcium nitride as a two-dimensional electride with an anionic electron layer ［J］. Nature， 2013， 494（7437）： 336-340. doi: 10.1038/nature11812http://dx.doi.org/10.1038/nature11812

江涛，黄迪，宋仁康，等. 二维材料非线性光学显微［J］. 光学精密工程， 2022， 30（21）： 2711-2736. doi: 10.37188/ope.20223021.2711http://dx.doi.org/10.37188/ope.20223021.2711

JIANG T， HUANG D， SONG R K， et al. Nonlinear optical microscopy in two-dimensional materials ［J］. Opt. Precision Eng.， 2022， 30（21）： 2711-2736. （in Chinese）. doi: 10.37188/ope.20223021.2711http://dx.doi.org/10.37188/ope.20223021.2711

陈哲学，王卫彪，梁程，等. 二维量子片及其光学研究进展［J］. 中国光学， 2021， 14（1）： 1-17. doi: 10.37188/CO.2020-0176http://dx.doi.org/10.37188/CO.2020-0176

CHEN Z X， WANG W B， LIANG C， et al. Progress on two-dimensional quantum sheets and their optics ［J］. Chin. Opt.， 2021， 14（1）： 1-7. （in Chinese）. doi: 10.37188/CO.2020-0176http://dx.doi.org/10.37188/CO.2020-0176

林述锋，沈田子. 氧化石墨烯液晶的光电特性与显示应用［J］. 液晶与显示， 2020， 35（7）： 733-740. doi: 10.37188/YJYXS20203507.0733http://dx.doi.org/10.37188/YJYXS20203507.0733

LIN S F， SHEN T Z. Electrical-optical properties of graphene oxide liquid crystal and its applications ［J］. Chin. J. Liq. Crys. Disp.， 2020， 35（7）： 733-740. （in Chinese）. doi: 10.37188/YJYXS20203507.0733http://dx.doi.org/10.37188/YJYXS20203507.0733

夏风梁，石凯熙，赵东旭，等. 二维WSe2场效应晶体管光电性能［J］. 发光学报， 2021， 42（2）： 257-263. doi: 10.37188/cjl.20200374http://dx.doi.org/10.37188/cjl.20200374

XIA F L， SHI K X， ZHAO D X， et al. Optoelectronic performance of 2D WSe2 field effect transistor ［J］. Chin. J. Lumin.， 2021， 42（2）： 257-263. （in Chinese）. doi: 10.37188/cjl.20200374http://dx.doi.org/10.37188/cjl.20200374

TODOROVA T K， SIERKA M， SAUER J， et al. Atomic structure of a thin silica film on a Mo（112） substrate： a combined experimental and theoretical study ［J］. Phys. Rev. B， 2006， 73（16）： 165414-1-9. doi: 10.1103/physrevb.73.249902http://dx.doi.org/10.1103/physrevb.73.249902

SEIFERT J， BLAUTH D， WINTER H. Evidence for 2D-network structure of monolayer silica film on Mo（112）［J］. Phys. Rev. Lett.， 2009， 103（1）： 017601-1-4. doi: 10.1103/physrevlett.103.017601http://dx.doi.org/10.1103/physrevlett.103.017601

LÖFFLER D， UHLRICH J J， BARON M， et al. Growth and structure of crystalline silica sheet on Ru（0001）［J］. Phys. Rev. Lett.， 2010， 105（14）： 146104-1-4. doi: 10.1103/physrevlett.105.146104http://dx.doi.org/10.1103/physrevlett.105.146104

GAO Z B， DONG X， LI N B， et al. Novel two-dimensional silicon dioxide with in-plane negative poisson’s ratio ［J］. Nano Lett.， 2017， 17（2）： 772-777. doi: 10.1021/acs.nanolett.6b03921http://dx.doi.org/10.1021/acs.nanolett.6b03921

KAJIYAMA S， SZABOVA L， SODEYAMA K. Sodium-ion intercalation mechanism in MXene nanosheets ［J］. ACS Nano， 2016， 10（3）： 3334-3341. doi: 10.1021/acsnano.5b06958http://dx.doi.org/10.1021/acsnano.5b06958

SUN N， YANG B Y， ZHENG J C， et al. Effect of synthesis temperature on the phase structure， morphology and electrochemical performance of Ti3C2 as an anode material for Li-ion batteries ［J］. Ceram. Int.， 2018， 44（14）： 16214-16218. doi: 10.1016/j.ceramint.2018.05.267http://dx.doi.org/10.1016/j.ceramint.2018.05.267

PERDEW J P， BURKE K， ERNZERHOF M. Generalized gradient approximation made simple ［J］. Phys. Rev. Lett.， 1996， 77（18）： 3865-3868. doi: 10.1103/physrevlett.77.3865http://dx.doi.org/10.1103/physrevlett.77.3865

KRESSE G， JOUBERT D. From ultrasoft pseudopotentials to the projector augmented-wave method ［J］. Phys. Rev. B， 1999， 59（3）： 1758-1775. doi: 10.1103/physrevb.59.1758http://dx.doi.org/10.1103/physrevb.59.1758

GRIMME S. Semiempirical GGA-type density functional constructed with a long-range dispersion correction ［J］. J. Comput. Chem.， 2006， 27（15）： 1787-1799. doi: 10.1002/jcc.20495http://dx.doi.org/10.1002/jcc.20495

PAYNE M C， TETER M P， ALLAN D C， et al. Iterative minimization techniques for ab initio total-energy calculations： molecular dynamics and conjugate gradients ［J］. Rev. Mod. Phys.， 1992， 64（4）： 1045-1097. doi: 10.1103/revmodphys.64.1045http://dx.doi.org/10.1103/revmodphys.64.1045

MARTYNA G J， KLEIN M L， TUCKERMAN M E. Nosé⁃Hoover chains： the canonical ensemble via continuous dynamics ［J］. J. Chem. Phys.， 1992， 97（4）： 2635-2643. doi: 10.1063/1.463940http://dx.doi.org/10.1063/1.463940

BARONI S， GIANNOZZI P， TESTA A. Green's-function approach to linear response in solids ［J］. Phys. Rev. Lett.， 1987， 58（18）： 1861-1864. doi: 10.1103/physrevlett.58.1861http://dx.doi.org/10.1103/physrevlett.58.1861

GONZE X. Perturbation expansion of variational principles at arbitrary order ［J］. Phys. Rev. A， 1995， 52（2）： 1086-1095. doi: 10.1103/physreva.52.1086http://dx.doi.org/10.1103/physreva.52.1086

WEISSENRIEDER J， KAYA S， LU J L， et al. Atomic structure of a thin silica film on a Mo（112） substrate： a two-dimensional network of SiO4 tetrahedra ［J］. Phys. Rev. Lett.， 2005， 95（7）： 076103-1-4. doi: 10.1103/physrevlett.95.076103http://dx.doi.org/10.1103/physrevlett.95.076103

DAS D K， SARKAR J. Comparison of mechanical properties of silicene estimated using different testing procedures： a molecular dynamics study ［J］. J. Appl. Phys.， 2018， 123（4）： 044304-1-9. doi: 10.1063/1.5009084http://dx.doi.org/10.1063/1.5009084

TIWARI A， BAHADURSHA N， PALEPU J， et al. Comparative analysis of boron， nitrogen， and phosphorous doping in monolayer of semi-metallic xenes（graphene， silicene， and germanene）： a first principle calculation based approach ［J］. Mat. Sci. Semicon. Proc.， 2023， 153： 107121-1-5. doi: 10.1016/j.mssp.2022.107121http://dx.doi.org/10.1016/j.mssp.2022.107121

濮春英，李春萍，吕林霞，等. 二维BCN的新结构及光电性质的第一性原理研究［J］. 发光学报， 2020， 41（10）： 1294-1301. doi: 10.37188/CJL.20200179http://dx.doi.org/10.37188/CJL.20200179

PU C Y， LI C P， LYU L X， et al. Structure and optoelectronic properties for two dimensional BCN from first-principles calculations ［J］. Chin. J. Lumin.， 2020， 41（10）： 1294-1301. （in Chinese）. doi: 10.37188/CJL.20200179http://dx.doi.org/10.37188/CJL.20200179

Views

下载量

CSCD

Alert me when the article has been cited

提交

Tools

Publicity Resources

First-principle Study of Electronic and Optical Properties of Inorganic Perovskite Cs₂SnI₆ for Solar Cells

First-principles Investigation on Electronic Structure and Optical Properties of CdSe_xS_1-x

Solvent-dependent Optical Properties of MoS₂ Quantum Dots

Effects of Point Defects on Electronic Structure and Optical Properties of Al_0.5Ga_0.5N Nanosheets: First-principles Investigation

Related Author

No data

Related Institution

Department of Basic Teaching Research, Qinghai University

New Energy Industry Research Center, Qinghai University

College of Materials Science and Engineering, Sichuan University

National Supercomputing Center in Shenzhen

Yichun University

Address：No.3888 Dong Nanhu Road, Changchun, Jilin, China Postal code：130033
Tel：0431-86176862 Email：fgxbt@126.com
Technical support is provided by Beijing Founder electronics co., LTD 吉ICP备11002662号-17 京公网安备11010802024621
It is recommended to read the content of this site in Chrome&IE9+. Please switch to extreme mode in browser 360.
Cookies We use cookies to help provide and enhance our service and tailor content. By continuing, you agree to the use of cookies.

⁰

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

DOI：10.37188/CJL.20230072

摘要

Abstract

关键词

Keywords

references

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