Berlin 2018 – scientific programme

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HL: Fachverband Halbleiterphysik

HL 37: Oxide Semiconductors

HL 37.8: Talk

Thursday, March 15, 2018, 11:30–11:45, EW 203

Optical properties of amorphous Zn-Sn-Ti oxides: A combined molecular dynamics and density functional theory study — •Daniel Fritsch — Department of Chemistry, University of Bath, BA2 7AY Bath, UK

Amorphous transparent conductive oxides (TCOs) are widely used in technological applications due to their high transparancies, charge carrier mobilities, and flexibility. Active research is under way to find materials to replace the up-to-now industry standard amorphous In-Ga-Zn oxide (a-IGZO). A promising material combination has been identified within the (ZnO)_x(SnO₂)_y(TiO₂)_z solid-solution. The immense parameter space for fabrication of this system (x:y:z ratio) makes computational screening and insights highly desirable.

Here, we report on our combined ab initio molecular dynamics (MD) and density functional theory (DFT) study of amorphous Zn-Sn-Ti oxide solid-solutions. Covering the whole parameter space (x:y:z ratio) we generated amorphous structures using a well-established melt and quench approach. Based on the resultant structures, structural, electronic, and optical properties are analysed and compared with available experimental and theoretical data. The electronic properties are calculated using a self-consistent hybrid functional, which has been proven to yield improved results for bulk oxide semiconductors [1].

[1] D. Fritsch, B. J. Morgan, and A. Walsh, Nanoscale Research Letters 12, 19 (2017).