[1]郁建元,王立坤,牛孝友,等.FTO薄膜电子结构和光学性质的PBE0方法研究[J].燕山大学学报,2018,42(1):038-43.[doi:10.3969/j.issn.1007-791X.2018.01.006]
 YU Jianyuan,WANG LikunNIU Xiaoyou,WANG Li,et al.Study on electronic structures and optical properties of FTO thin films based on PBE0 method[J].Journal of YanShan University,2018,42(1):038-43.[doi:10.3969/j.issn.1007-791X.2018.01.006]
点击复制

FTO薄膜电子结构和光学性质的PBE0方法研究
分享到:

《燕山大学学报》[ISSN:1007-791X/CN:13-1219/N]

卷:
42
期数:
2018年第1期
页码:
038-43
栏目:
材料科学与工程
出版日期:
2018-01-31

文章信息/Info

Title:
Study on electronic structures and optical properties of FTO thin films based on PBE0 method
文章编号:
1007-791X(2018)01-0038-06
作者:
郁建元12王立坤1牛孝友1王丽1赵洪力1*
1. 燕山大学 材料科学与工程学院,河北 秦皇岛 066004;2. 唐山学院 环境与化学工程系,河北 唐山 063000
Author(s):
YU Jianyuan12WANG Likun1NIU Xiaoyou1WANG Li1ZHAO Hongli1
 1.School of Materials Science and Engineering,Yanshan University,Qinhuangdao,Hebei 066004,China;2.Department of Environmental and Chemical Engineering,Tangshan University,Tangshan,Hebei 063000,China
关键词:
FTO薄膜第一性原理电子结构光学性质
Keywords:
FTO thin filmsfirst principleselectronic structureoptical properties
分类号:
O484.4
DOI:
10.3969/j.issn.1007-791X.2018.01.006
文献标志码:
A
摘要:
本文基于密度泛函理论(DFT)PBE0方法对本征SnO2及SnO2∶F电子结构及光学性质进行了理论计算, 从理论上描述了光学性质与电子结构关系。计算结果表明,PBE0方法计算光学带隙最接近实验数值。在PBE0赝势下,计算了本征SnO2及SnO2∶F能带结构、电子态密度。掺杂后,体系局域态密度增加,费米能级穿越导带底部,F掺杂增强SnO2的导电性。增加F掺杂浓度,体系等离子体频率降低,有利于降低FTO薄膜红外辐射率。F掺杂SnO2后,介电函数谱发生红移。
Abstract:
The structure and optical properties of pure SnO2 and SnO2:F are simulated by the PBE0 method based on density functional theory.The band gap calculation results show that the PBE0 method is closest to the experimental data.The pure SnO2 and SnO2:F band structures and the electron density of states are calculated by the PBE0 method.After F doping,the local state density of the system increases,and the Fermi energy enters the conduction band,which proves that F doping is beneficial to enhance the conductivity of SnO2.Increasing F doping concentration can decrease the plasma frequency and reduce the infrared radiation rate of FTO thin films. After F doped with SnO2,the dielectric function spectrum is red shifted.

相似文献/References:

[1]王志斌,周艳萍,张志超,等.钙钛矿型ScRh3X (X = B, C, N)的第一性原理研究[J].燕山大学学报,2009,(4):304.
 WANG Zhi-bin,ZHOU Yan-ping,ZHANG Zhi-chao,et al.First-principles calculations on perovskite-type ScRh3X(X=B,C and N)[J].Journal of YanShan University,2009,(1):304.
[2]刘其军,刘正堂,冯丽萍.闪锌矿型CdSe电子结构和光学性质的研究[J].燕山大学学报,2010,(1):029.
 LIU Qi-jun,LIU Zheng-tang,FENG Li-ping.Study on electronic structure and optical properties of Zinc Blende CdSe[J].Journal of YanShan University,2010,(1):029.
[3]刘其军,刘正堂,冯丽萍.立方SrZrO3电子结构和光学性质的研究[J].燕山大学学报,2010,(3):194.[doi:10.3969/j.issn.1007-791X.2010.03.002]
 LIU Qi-jun,LIU Zheng-tang,FENG Li-ping.Study on electronic structure and optical properties of Cubic SrZrO3[J].Journal of YanShan University,2010,(1):194.[doi:10.3969/j.issn.1007-791X.2010.03.002]
[4]胡 盟,程 杰,何巨龙.新型立方碳的第一性原理研究[J].燕山大学学报,2013,(1):022.[doi:10.3969/j.issn.1007-791X.2013.01.004]
 HU Meng,CHENG Jie,HE Ju-long.First principles study on a novel cubic carbon[J].Journal of YanShan University,2013,(1):022.[doi:10.3969/j.issn.1007-791X.2013.01.004]
[5]阴知见,邵天骄,温 斌.氮化铝热膨胀系数及高温弹性系数的第一性原理研究[J].燕山大学学报,2013,(1):027.[doi:10.3969/j.issn.1007-791X.2013.01.005]
 YIN Zhi-jian,SHAO Tian-jiao,WEN Bin.Thermal expansion coefficients and high temperature elastic constants of AlN from first principles calculations[J].Journal of YanShan University,2013,(1):027.[doi:10.3969/j.issn.1007-791X.2013.01.005]
[6]林威豪,马晔城,陈胜男,等.AACVD方法制备FTO薄膜及其结构与光电性能研究[J].燕山大学学报,2018,42(3):234.[doi:10.3969/j.issn.1007-791X.2018.03.007]
 LIN Weihao,MA Yecheng,CHEN Shengnan,et al.Study on structure,optical and electrical properties of FTO thin films prepared by aerosol-assisted chemical vapor deposition[J].Journal of YanShan University,2018,42(1):234.[doi:10.3969/j.issn.1007-791X.2018.03.007]

备注/Memo

备注/Memo:
收稿日期:2017-05-17   责任编辑:王建青
基金项目:国家重点研发计划资助项目(2016YFB0303902);河北省应用基础研究计划重点基础研究资助项目(17961109D);唐山市科技支撑计划项目(15110205a)
作者简介:[HT6SS]郁建元(1981-),男,河北唐山人,主要研究方向为透明导电薄膜;*通信作者:赵洪力(1960-),男,北京人,博士,教授, 博士生导师,主要研究方向为透明导电薄膜,Email: zhaohongli@ysu.edu.cn
更新日期/Last Update: 2018-04-23