Al掺杂TiO2基晶体材料电子结构及光学性质的理论研究

量子电子学报

Al掺杂TiO₂基晶体材料电子结构及光学性质的理论研究

唐文翰1，房慧1, 2*，李凡生1，黄灿胜1，余小英1，郑鑫1，王如志2

（1. 广西民族师范学院物理与电子工程学院，崇左 532200； 2. 北京工业大学材料科学与工程学院，北京 100124)

出版日期:2019-01-28 发布日期:2019-01-17
通讯作者: fanghwd@163.com
作者简介:唐文翰（1982-），男，广西桂林人，硕士，讲师，主要从事信息功能材料与器件方面的研究，Email: eastnobil@qq.com
基金资助:
Supported by National Natural Science Foundation of China (国家自然科学基金，11347141), Natural Science Foundation of Guangxi Province(广西自然科学基金，2015GXNSFBA139014），Key Scientific Research Project of Guangxi Educational Agency（广西教育厅高等学校科学技术研究重点项目，KY2015ZD135），Basic Ability Improving Project for Young Scholars of Guangxi University（广西高校中青年教师基础能力提升项目，2017KY0833)，Foundation Research Project of Guangxi University of Nationality（广西民族师范学院人才科研启动项目，2014RCGG001）

Theoretical Study on Electronic Structure and Optical Properties of Al Doped TiO₂Crystalline Materials

TANG Wen-han1, FANG Hui1, 2＊, LI Fan-sheng1, HUANG Can-Sheng1, YU Xiao-ying1, ZHENG Xin1, WANG Ru-zhi2

(1. Academy of Physics and Electronic Engineering, Guangxi Normal University for Nationalities, Chongzuo 532200, China; 2. College of Materials Science and Engineering, Beijing University of Technology, Beijing 100124, Beijing)

Published:2019-01-28 Online:2019-01-17

摘要/Abstract

摘要： 采用密度泛函理论计算分析的方法系统研究了Al掺杂TiO₂基晶体材料的电子结构和光学性质。结果表明，本征TiO₂材料具有直接带隙型能带，其带隙宽度为2.438 eV，Al掺杂TiO₂材料同样具有直接带隙型能带，其带隙宽度降低至2.329 eV。本征TiO₂与Al掺杂的TiO₂材料均含有五个子能带，但是Al掺杂TiO₂材料子能带位置发生改变。Al掺杂在TiO₂材料价带中引入大量新的能级，降低了费米能级上的态密度，Al掺杂为n型掺杂。对于Al掺杂TiO₂材料来说， s态电子和p态电子主要在Al掺杂TiO₂材料的带内跃迁过程起较大的作用。Al掺杂的TiO₂材料最强的介电吸收峰在320 nm附近，Al掺杂拓展了TiO₂材料的光吸收范围，其介电吸收能量范围向长波方向移动。本征TiO₂及Al掺杂TiO₂材料在1000 nm以下波长的折射率曲线相似。Al掺杂TiO₂材料在500 nm以下的折射率较本征TiO₂材料降低，而500 nm以上折射率较本征TiO₂材料增大。

关键词: 光电子学, , TIO₂, Al掺杂, 电子结构, 光学性质

Abstract: The electronic structure and optical properties of the Al doped TiO₂ crystalline material is studied by density functional theory calculation method. The results show that the intrinsic TiO₂ has direct energy gap of 2.438 eV, the Al doped TiO₂has decreased direct energy gap of 2.329 eV。The intrinsic TiO₂ and the Al dopedTiO₂both have five sub-bands, but the regions that the sub-band locate has changed for the Al dopedTiO₂. The Al has introduced many new bands within the valance bands; the density of states at Fermi level has been also decreased. The Al doping is n type doping for the TiO₂ material. The s and p electrons contribute to the mobility of carriers within the bands. The dielectric absorption peak of Al doped TiO₂locates at 320 nm, the absorption region is widened by Al doping and the absorption region has moved to long wave light area. Both systems have the similar refractive index curves under 1000nm。The refractive index of Al doped TiO₂ is decreased under 500 nm，and it is increased above 500 nm comparing with the intrinsicTiO₂。

Key words: Optoelectronics, TiO2, Al doping, Electronic structure, Optical properties

唐文翰1，房慧1, 2*，李凡生1，黄灿胜1，余小英1，郑鑫1，王如志2. Al掺杂TiO₂基晶体材料电子结构及光学性质的理论研究[J]. 量子电子学报.

TANG Wen-han1, FANG Hui1, 2＊, LI Fan-sheng1, HUANG Can-Sheng1, YU Xiao-ying1, ZHENG Xin1, WANG Ru-zhi2. Theoretical Study on Electronic Structure and Optical Properties of Al Doped TiO₂Crystalline Materials[J]. Chinese Journal of Quantum Electronics.

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Al掺杂TiO₂基晶体材料电子结构及光学性质的理论研究

Theoretical Study on Electronic Structure and Optical Properties of Al Doped TiO₂Crystalline Materials

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