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Inorganics
Volume 10
Issue 12
10.3390/inorganics10120258
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Article

Structural Characteristics, Stability, and Electronic Properties of 001 Surface with Point Defects of Zinc Stannate: A First-Principle Study

by
Jun Li
1,
Meilin Zhu
2,
Rou Feng
3,*,
Yingjie Yuan
1,
Zewei Fu
1,
Liangliang Meng
3,
Yingwu Wang
4,
Ying Zhou
4,
Hui Zhang
3 and
Hongcun Bai
3,*
1
Yunnan Tin Industry Group (Holding) Co., Ltd., R & D Center, Kunming 650200, China
2
College of Basic Medical Sciences, Ningxia Medical University, Yinchuan 750004, China
3
State Key Laboratory of High-Efficiency Utilization of Coal and Green Chemical Engineering, College of Chemistry and Chemical Engineering, Ningxia University, Yinchuan 750021, China
4
Yunnan Provincial Academy of Science and Technology, No. 488 Dianchi Road, Kunming 650051, China
*
Authors to whom correspondence should be addressed.
Inorganics 2022, 10(12), 258; https://doi.org/10.3390/inorganics10120258
Submission received: 26 October 2022 / Revised: 1 December 2022 / Accepted: 9 December 2022 / Published: 13 December 2022
(This article belongs to the Topic Theoretical, Quantum and Computational Chemistry)
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Abstract

This work presents first-principles calculations on the surface and defect impact upon zinc stannate (ZS) materials with perovskite bulk structures. The structure and electronic properties of both a perfect 001 surface and surfaces with a point defect of ZS were investigated by means of density functional theory calculations. The cohesive energies of a perfect 001 surface and those with O, Sn, or Zn defects were decreased compared with that of bulk ZS. Oxygen defects on the 001 surface of ZS formed more easily than others based on the obtained cohesive energy and defect formation energy. The electronic properties close to the Fermi levels of bulk ZS materials were mainly controlled by the O 2p and Sn 5s orbitals. The formation of vacancy on the 001 surface of ZS changed the band structure and band gap compared with that of the bulk. The modulation mechanism was explored by means of structure transformation, band structure, and density of states analysis.
Keywords: perovskite structure; zinc stannate; surface effect; point defect; DFT perovskite structure; zinc stannate; surface effect; point defect; DFT

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MDPI and ACS Style

Li, J.; Zhu, M.; Feng, R.; Yuan, Y.; Fu, Z.; Meng, L.; Wang, Y.; Zhou, Y.; Zhang, H.; Bai, H. Structural Characteristics, Stability, and Electronic Properties of 001 Surface with Point Defects of Zinc Stannate: A First-Principle Study. Inorganics 2022, 10, 258. https://doi.org/10.3390/inorganics10120258

AMA Style

Li J, Zhu M, Feng R, Yuan Y, Fu Z, Meng L, Wang Y, Zhou Y, Zhang H, Bai H. Structural Characteristics, Stability, and Electronic Properties of 001 Surface with Point Defects of Zinc Stannate: A First-Principle Study. Inorganics. 2022; 10(12):258. https://doi.org/10.3390/inorganics10120258

Chicago/Turabian Style

Li, Jun, Meilin Zhu, Rou Feng, Yingjie Yuan, Zewei Fu, Liangliang Meng, Yingwu Wang, Ying Zhou, Hui Zhang, and Hongcun Bai. 2022. "Structural Characteristics, Stability, and Electronic Properties of 001 Surface with Point Defects of Zinc Stannate: A First-Principle Study" Inorganics 10, no. 12: 258. https://doi.org/10.3390/inorganics10120258

APA Style

Li, J., Zhu, M., Feng, R., Yuan, Y., Fu, Z., Meng, L., Wang, Y., Zhou, Y., Zhang, H., & Bai, H. (2022). Structural Characteristics, Stability, and Electronic Properties of 001 Surface with Point Defects of Zinc Stannate: A First-Principle Study. Inorganics, 10(12), 258. https://doi.org/10.3390/inorganics10120258

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