Hybrid functionals studies of structural and electronic properties of ZnxCd(1-x)S and (ZnxCd1-x)(SexS1-x) solid solution photocatalysts

被引：33
作者：
Huang, Jin-Dou [1 ,2 ]
Liu, Jian -Yong [1 ]
Han, Ke-Li [1 ]
机构：
[1] Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
[2] Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China
来源：
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY | 2012年 / 37卷 / 23期
关键词：
Solid solution; Hybrid DFT; Special quasirandom structures; Photocatalyst; HYDROGEN-PRODUCTION; SPRAY-PYROLYSIS; OPTICAL-PROPERTIES; CADMIUM-SULFIDE; CDS; ENERGY; 1ST-PRINCIPLES; NANOPARTICLES; NANOCRYSTALS; DEPENDENCE;
D O I：
10.1016/j.ijhydene.2012.09.003
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The structural and electronic properties of the wurtzite ZnxCd1-xS and (ZnxCd1-x)(SexS1-x) alloys are calculated using density functional theory calculations with HSE06 hybrid exchange-correlation functional. Special quasirandom structures are used to describe the disordered alloys, for x = 0.125, 0.25, 0.375, 0.5, 0.625, 0.75 and 0.875, respectively. Our calculations reveal that ZnxCd1-xS alloy with the appropriate Zn doping concentration not only causes the elevation of the conduction band minimum energy, but also increase the mobility of photogenerated holes and electrons, which well explains the high photocatalytic activity and stability of Zn0.2Cd0.8S alloy under a long-term light irradiation. Compared with ZnxCd1-xS alloy, (ZnxCd1-x)(SexS1-x) alloy holds greater potential to simultaneously meet band gap, band edge, and mobility criteria for water splitting. Theoretical results predict that (ZnxCd1-x)(SexS1-x) alloy with the ZnSe concentration in the range from 0.38 to 0.75 could be a more promising candidate than Zn0.2Cd0.8S alloy for photoelectrochemical hydrogen production through water splitting. Copyright (c) 2012, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
引用
收藏
页码：17870 / 17881
页数：12
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