Ag-O-N共掺杂闪锌矿ZnS光催化性质的第一性原理研究

doi:10.11896/cldb.20090064

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Abstract The crystal structure, charge distribution, energy band, density of states and optical properties of Ag, O, N, Ag-O, Ag-N and Ag-O-N doped zinc blende ZnS were calculated by first-principles method. The results show that the influence of N and O on the lattice structure is greater than that of Ag. The results of structure optimization and charge distribution show that the lattice distortion increases with the increase of doping components. The lattice distortion can promote the separation of photogenerated electrons and holes, which is conducive to the photocatalytic reaction process. The calculation of formation energy shows that N is the most easily doped, and the more doped components, the more difficult the doping is. The results show that the band gap of all doped systems of ZnS decreases, Ag, N doped ZnS is more conducive to the top of valence band moves up than O doped ZnS, and part of the energy band crosses fermi level to form transition energy level for electron transition, which is conducive to photocatalytic reaction. Compared with Ag, O, N doped ZnS, the top of valence band of Ag-O, Ag-N and Ag-O-N co-doped ZnS is further moved up. Therefore, co-doped ZnS should be more conducive to photocatalytic reaction. The absorption peak of Ag-O-N co-doped ZnS is the largest in the visible region, which is conducive to improve the utilization of visible light.

Key words： Ag-O-N co-doped ZnS electronic structure photocatalysis first-principles

Published: 30 September 2021

CLC number:	O649
	O439

Fund:This work was financially supported by Central Special Project for Fujian Local Science and Technology Development (2020L3025), the National ScienceFoundation for Fujian Province, China (2019J01830), the New-Century Training Program Foundation for Fujian Province, China (2017[52]), Youth Fund of Fujian Education Department, China (JAT190771), the Scientific Research Project of Wuyi University, China (YJ201703).

About author:: Fangdi Wu is a lecturer in Department of Chemical Engineering and Technology, Wuyi University, and gra-duated from Fuzhou University in 2011 with a master's degree in chemical engineering. In recent years, he is mainly engaged in theoretical and experimental research on functional catalytic materials.

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	WU Fangdi
	HU Jiapeng
	YANG Zitao
	ZHENG Huidong

Cite this article:

WU Fangdi,HU Jiapeng,YANG Zitao, et al. First-principles Study on Photocatalytic Properties of Ag-O-N Co-doped Zinc Blende ZnS[J]. Materials Reports, 2021, 35(18): 18012-18017.

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http://www.mater-rep.com/EN/10.11896/cldb.20090064 OR http://www.mater-rep.com/EN/Y2021/V35/I18/18012

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