Structural Characteristics, Stability, and Electronic Properties of 001 Surface with Point Defects of Zinc Stannate: A First-Principle Study
Jun Li,
Meilin Zhu,
Rou Feng,
Yingjie Yuan,
Zewei Fu,
Liangliang Meng,
Yingwu Wang,
Ying Zhou,
Hui Zhang,
Hongcun Bai
Affiliations
Jun Li
Yunnan Tin Industry Group (Holding) Co., Ltd., R & D Center, Kunming 650200, China
Meilin Zhu
College of Basic Medical Sciences, Ningxia Medical University, Yinchuan 750004, China
Rou Feng
State Key Laboratory of High-Efficiency Utilization of Coal and Green Chemical Engineering, College of Chemistry and Chemical Engineering, Ningxia University, Yinchuan 750021, China
Yingjie Yuan
Yunnan Tin Industry Group (Holding) Co., Ltd., R & D Center, Kunming 650200, China
Zewei Fu
Yunnan Tin Industry Group (Holding) Co., Ltd., R & D Center, Kunming 650200, China
Liangliang Meng
State Key Laboratory of High-Efficiency Utilization of Coal and Green Chemical Engineering, College of Chemistry and Chemical Engineering, Ningxia University, Yinchuan 750021, China
Yingwu Wang
Yunnan Provincial Academy of Science and Technology, No. 488 Dianchi Road, Kunming 650051, China
Ying Zhou
Yunnan Provincial Academy of Science and Technology, No. 488 Dianchi Road, Kunming 650051, China
Hui Zhang
State Key Laboratory of High-Efficiency Utilization of Coal and Green Chemical Engineering, College of Chemistry and Chemical Engineering, Ningxia University, Yinchuan 750021, China
Hongcun Bai
State Key Laboratory of High-Efficiency Utilization of Coal and Green Chemical Engineering, College of Chemistry and Chemical Engineering, Ningxia University, Yinchuan 750021, China
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.
