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Amorphous Sn‐Ti Oxides: A Combined Molecular Dynamics and Density Functional Theory Study

Fritsch, Daniel

Physica status solidi. A, Applications and materials science, 2018-07, Vol.215 (13), p.n/a [Periódico revisado por pares]

Weinheim: Wiley Subscription Services, Inc

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  • Título:
    Amorphous Sn‐Ti Oxides: A Combined Molecular Dynamics and Density Functional Theory Study
  • Autor: Fritsch, Daniel
  • Assuntos: ab initio molecular dynamics ; Absorptivity ; amorphous oxides ; Density functional theory ; Dielectric properties ; Dynamic structural analysis ; Industry standards ; Mathematical analysis ; Molecular chains ; Molecular dynamics ; Optical properties ; Oxides ; Permutations ; Tin dioxide ; Titanium dioxide
  • É parte de: Physica status solidi. A, Applications and materials science, 2018-07, Vol.215 (13), p.n/a
  • Descrição: Ternary amorphous Sn‐Ti oxides constitute one branch of the larger quaternary amorphous Zn‐Sn‐Ti oxides that have received considerable attention as In‐free alternatives to industry standard transparent conductive oxide materials. Here, ab initio molecular dynamics and a permutation operation have been applied to generate amorphous structure models for the whole ternary amorphous (SnO2)1−x(TiO2)x (0 ≤ x ≤ 1) oxides, where structural relaxations have been carried out employing density functional theory combined with the PBEsol functional revised for solids. Subsequent calculations of the optical properties (dielectric functions and absorption coefficient) additionally employed the hybrid functional HSE06 to yield a better description of the optical gaps. The results are discussed with respect to available experimental and theoretical data and additionally take into account the properties of the bulk crystalline end members, rutile SnO2 and TiO2, respectively. The present work studies the electronic and optical properties of amorphous ternary (SnO2)1−x(TiO2)x oxides. Composition‐dependent amorphous structure models have been generated using ab initio molecular dynamics simulations, and the electronic and optical properties have been calculated using density functional theory employing state‐of‐the‐art hybrid functionals.
  • Editor: Weinheim: Wiley Subscription Services, Inc
  • Idioma: Inglês
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  • Realização: ABCD-USP USP   Logos de Redes Sociais: Freepik

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