Electronic Structure and Visible-Light Absorption of Transition Metals (TM=Cr, Mn, Fe, Co) and Zn-Codoped SrTiO$_{3}$: a First-Principles Study

doi:10.1088/0256-307X/35/1/017101

Chin. Phys. Lett.

2018, Vol. 35

Issue (1): 017101 DOI: 10.1088/0256-307X/35/1/017101

CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES

Electronic Structure and Visible-Light Absorption of Transition Metals (TM=Cr, Mn, Fe, Co) and Zn-Codoped SrTiO$_{3}$: a First-Principles Study

Yue-Qin Wang^1,2, Yin Liu^1**, Ming-Xu Zhang¹, Fan-Fei Min¹

¹School of Material Science and Engineering, Anhui University of Science and Technology, Huainan 232001
²School of Mechanics and optoelectronic Physics, Anhui University of Science and Technology, Huainan 232001

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Yue-Qin Wang, Yin Liu, Ming-Xu Zhang et al 2018 Chin. Phys. Lett. 35 017101

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Abstract First-principles calculations are performed on the influence of transition metal (TM=Cr, Mn, Fe, Co) as codopants on the electronic structure and visible-light absorption of Zn-doped SrTiO$_{3}$. The calculated results show that (Zn,Mn)-codoped SrTiO$_{3}$ requires the smallest formation energy in four codoping systems. The structures of the codoped systems display obvious lattice distortion, inducing a phase transition from cubic to rhombohedral after codoping. Some impurity Cr, Mn and Co 3$d$ states appear below the bottom of conduction band and some Fe 3$d$ states are located above the top of valence band, which leads to a significant narrowing of band gap after transition metal codoping. The enhancement of visible-light absorption are observed in transition metals (TM=Cr, Mn, Fe, Co) and Zn codoped SrTiO$_{3}$ systems. The prediction calculations suggested that the (Zn,Mn)- and (Zn,Co)-codoped SrTiO$_{3}$ could be the desirable visible-light photocatalysts.

Received: 13 October 2017 Published: 17 December 2017

PACS:	71.20.Nr	(Semiconductor compounds)
	73.22.-f	(Electronic structure of nanoscale materials and related systems)
	78.20.-e	(Optical properties of bulk materials and thin films)

Fund: Supported by the National Natural Science Foundation of China under Grant No 51474011, the Postdoctoral Science Foundation of China under Grant No 2014M550337, and the Key Technologies R&D Program of Anhui Province of China under Grant No 1604a0802122.

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https://cpl.iphy.ac.cn/10.1088/0256-307X/35/1/017101 OR https://cpl.iphy.ac.cn/Y2018/V35/I1/017101

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	Yue-Qin Wang
	Yin Liu
	Ming-Xu Zhang
	Fan-Fei Min

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