Karya
Judul/Title Biaxial and Uniaxial Strain Effect on Structural and Electronic Properties of Anatase TiO2: A First-Principle Calculation
Penulis/Author Prof. Sholihun, S.Si., M.Sc., Ph.D.Sc. (1) ; Dr.Sc. Ari Dwi Nugraheni, S.Si., M.Si. (2)
Tanggal/Date 29 2024
Kata Kunci/Keyword
Abstrak/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 they increase except at -12 and -16%; their gap energy differences are 0.08 and 0.20 eV, respectively, smaller than 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%.
Level Internasional
Status
Dokumen Karya
No Judul Tipe Dokumen Aksi
1form-L1-conference paper sudah terbit-2.pdfDokumen Pendukung Karya Ilmiah (Hibah, Publikasi, Penelitian, Pengabdian)
2Paper-TiO2-full.pdfDokumen Pendukung Karya Ilmiah (Hibah, Publikasi, Penelitian, Pengabdian)