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

作者：Fritsch Daniel^*

来源：Physica Status Solidi A-Applications and Materials Science, 2018, 215(13): 1800071.

DOI：10.1002/pssa.201800071

• ab initio molecular dynamics
• amorphous oxides
• density functional theory
• optical properties

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.

• 出版日期2018-7-11