Biaxial and Uniaxial Strain Effect on Structural and Electronic Properties of Anatase TiO₂: A First-Principle Calculation

Abstract:

The effect of biaxial and uniaxial strains on the electronic structure of anatase is studied using Density Functional Theory (DFT) calculation with ultrasoft pseudopotential and a generalized gradient approximation (GGA) Perdew-Burke Ernzerhof (PBE) exchange-correlation. The lattice constant is optimized using the Birch-Murnaghan equation of states (BM-EOS) to get an optimized geometric structure of anatase TiO₂. We apply biaxial and uniaxial strains to this optimized structure up to 16% and find that the applied strains change the band gap energy compared to a pure anatase with a different band gap energy up to 1.61 eV for biaxial strain and 0.35 eV for uniaxial strain. The biaxial strains increase gap energies except at +16% tensile strain, decreasing the gap energy to 0.04 eV. Uniaxial strains tend to increase as the strains increase except at-12 and-16%; their gap energy differences are 0.08 and 0.20 eV, respectively, smaller than that of the zero strain. The results also show that the applied 16% tensile strain significantly lengthens the atomic bonds; thus, we conclude that the maximum strain applied to anatase TiO₂ is 16%.

• Periodical: Key Engineering Materials (Volume 990)
• Pages: 123-131
• DOI: https://doi.org/10.4028/p-SgS5YO
• Online since: October 2024
• Authors: Farahdina Zain, Widayanti Widayanti, Sholihun Sholihun*
• Keywords: Anatase, Biaxial Strain, Density Functional Theory, Electronic Structure, Uniaxial Strain

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