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Amorphous Sn‐Ti Oxides: A Combined Molecular Dynamics and Density Functional Theory Study
Author(s) -
Fritsch Daniel
Publication year - 2018
Publication title -
physica status solidi (a)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.532
H-Index - 104
eISSN - 1862-6319
pISSN - 1862-6300
DOI - 10.1002/pssa.201800071
Subject(s) - amorphous solid , ternary operation , density functional theory , materials science , ab initio , molecular dynamics , rutile , chemical physics , nanotechnology , computational chemistry , crystallography , chemistry , organic chemistry , computer science , programming language
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 (SnO 2 ) 1− x (TiO 2 ) 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 SnO 2 and TiO 2 , respectively.