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引用本文格式: Dong Ming-Hui,Yuan Guang-Ming,Tang Shun-Lei,Li Xiao-Jie. Effects of the visible light absorption of ⅢA group elements doped ZnS with zinc blende structure [J]. J. At. Mol. Phys., 2020, 37: 437 (in Chinese) [董明慧,苑光明,唐顺磊,李晓杰. ⅢA族元素对闪锌矿ZnS可见光吸收的影响 [J]. 原子与分子物理学报, 2020, 37: 437]
 
ⅢA族元素对闪锌矿ZnS可见光吸收的影响
Effects of the visible light absorption of ⅢA group elements doped ZnS with zinc blende structure
摘要点击 83  全文点击 16  投稿时间:2019-07-07  修订日期:2019-08-08
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DOI编号   
中文关键词   密度泛函理论,吸收系数,ZnS,DOS
英文关键词   Density Functional Theory (DFT), Absorption Coefficient, ZnS, DOS.
基金项目   
作者单位E-mail
董明慧 齐鲁理工学院 dongmh_tyut@163.com 
苑光明 齐鲁理工学院  
唐顺磊 齐鲁理工学院  
李晓杰 齐鲁理工学院  
中文摘要
    ZnS能够用于光解水制氢,但是由于ZnS带隙较宽在一定程度上制约了可见光的吸收。本文采用密度泛函理论研究了ⅢA族元素对闪锌矿ZnS电子结构、制氢性能和光学性质的影响。研究结果表明:B、Al、Ga、In替位Zn后的结构容易形成,而Tl替位Zn的结构不易形成。B、Al、Ga、In掺杂ZnS后能够明显减小ZnS的带隙宽度,这有助于吸收和利用可见光。并且B、Al、Ga、In掺杂ZnS后满足光水解制氢的条件,因此可以用于光解制氢。
英文摘要
    In the hydrogen production procedure, ZnS has been used to splitting water to produce hydrogen. However, the reaction can not be driven by the visible light because of its wide energy band gap. In this paper, the electronic structures, hydrogen production properties and optical properties of ⅢA group elements doped ZnS with zinc blende structure are studied based on the density functional theory. The results reveal that B@Zn, Al@Zn, Ga@Zn, In@Zn systems are easy to formed, while opposite to the In@Zn. (B, Al, Ga, In)-doped ZnS can narrow band gap obviously, which will improve the solar light absorption and utilization. (B, Al, Ga, In)-doped ZnS satisfy the requirement of water splitting. Therefore, as the pristine ZnS, all the considered structures can be used for water splitting.

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