不同浓度Ag掺杂ZnS的电子结构及光学性质的第一性原理研究

材料导报

2019, Vol. 33

Issue (z1): 33-36

无机非金属及其复合材料

不同浓度Ag掺杂ZnS的电子结构及光学性质的第一性原理研究

王骏齐¹, 张衍敏¹, 陈天弟¹, 王恒¹, 田遴博¹, 冯超^2,3, 夏金宝², 张飒飒¹

1 山东大学信息科学与工程学院,济南 250100
2 山东大学晶体材料国家重点实验室,济南 250100
3 山东大学光学高等研究中心,青岛 266237

Study on the Electronic Structure and Optical Properties of Different Concentrations of Ag-doped ZnS Using First-principles

WANG Junqi¹, ZHANG Yanmin¹, CHEN Tiandi¹, WANG Heng¹, TIAN Linbo¹, FENG Chao^2,3, XIA Jinbao², ZHANG Sasa¹

1 School of Information Science and Engineering, Shandong University, Jinan 250100
2 State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100
3 Advanced Research Center for Optics, Shandong University, Qingdao 266237

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摘要具有优良热红外透明性的ZnS是一种重要的宽禁带半导体材料,在电致发光以及荧光效应方面有很大的潜力,因此被广泛用于发光器件和光催化等领域。对于ZnS进行适当的掺杂能有效改变其发光和吸收性能,从而让其作为发光材料拥有更大的应用价值。本工作应用基于密度泛函理论的第一性原理,计算并对比分析了纯净ZnS以及Ag掺杂浓度分别为3.125%、9.375%、25%、50%的ZnS的晶体学结构、电子性质以及光学性质。研究结果表明,更高的掺杂浓度能有效降低禁带宽度,并增强ZnS在红外波段的光学吸收与反射。本研究为制备Ag掺杂ZnS半导体提供了理论依据,针对不同需求调节掺杂浓度以制备特定性能的ZnS晶体。

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	王骏齐
	张衍敏
	陈天弟
	王恒
	田遴博
	冯超
	夏金宝
	张飒飒

关键词: 第一性原理密度泛函理论掺杂光学性质

Abstract: ZnS, which has excellent thermal infrared transparency, is an important semiconductor material with wide band gap. It has great potential in electroluminescence and fluorescence effects, and is therefore widely used in the fields of light-emitting devices and photocatalysis. Appropriate doping of ZnS can effectively change its luminescence and absorption properties, which makes it more widely used as a luminescent mate-rial. Based on the first principles and the density functional theory, the crystallographic structure, electronic properties and optical properties of ZnS with Ag doping concentrations of 0%, 3.125%, 9.375%, 25% and 50% respectively, were calculated and compared. The results show that higher doping concentration can effectively reduce the band gap and enhance the absorption and reflection of ZnS in the infrared band. This study provides a theoretical basis for the preparation of Ag-doped ZnS semiconductors.

Key words: first principles density functional theory doping optical properties

出版日期: 2019-05-25 发布日期: 2019-07-05

ZTFLH:

O471.4

基金资助: 国家重点基础研究发展计划(973计划)(2015CB921003);山东省自然科学基金博士基金(ZR2018BF030);博士后国际交流计划派出项目(20180065)

作者简介: 王骏齐,山东大学硕士生,光学工程专业。主要从事材料光学相关性质的基于第一性原理理论的研究工作。张飒飒,山东大学教授,博士研究生导师。1986年毕业于山东大学光学系,1991年6月获得硕士学位,2008年6月获中美联合培养博士学位。sasazhang@sdu.edu.cn

引用本文:

王骏齐, 张衍敏, 陈天弟, 王恒, 田遴博, 冯超, 夏金宝, 张飒飒. 不同浓度Ag掺杂ZnS的电子结构及光学性质的第一性原理研究[J]. 材料导报, 2019, 33(z1): 33-36.
WANG Junqi, ZHANG Yanmin, CHEN Tiandi, WANG Heng, TIAN Linbo, FENG Chao, XIA Jinbao, ZHANG Sasa. Study on the Electronic Structure and Optical Properties of Different Concentrations of Ag-doped ZnS Using First-principles. Materials Reports, 2019, 33(z1): 33-36.

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http://www.mater-rep.com/CN/ 或 http://www.mater-rep.com/CN/Y2019/V33/Iz1/33

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