Structural Characteristics, Stability, and Electronic Properties of 001 Surface with Point Defects of Zinc Stannate: A First-Principle Study
نویسندگان
چکیده
This work presents first-principles calculations on the surface and defect impact upon zinc stannate (ZS) materials with perovskite bulk structures. The structure electronic properties of both a perfect 001 surfaces point ZS were investigated by means density functional theory calculations. cohesive energies those O, Sn, or Zn defects decreased compared that ZS. Oxygen formed more easily than others based obtained energy formation energy. close to Fermi levels mainly controlled O 2p Sn 5s orbitals. vacancy changed band gap bulk. modulation mechanism was explored transformation, structure, states analysis.
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ژورنال
عنوان ژورنال: Inorganics (Basel)
سال: 2022
ISSN: ['2304-6740']
DOI: https://doi.org/10.3390/inorganics10120258