Regensburg 2019 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 12: Poster session I
MM 12.19: Poster
Monday, April 1, 2019, 19:15–20:45, Poster C
Mixing thermodynamics of MoO3–WO3 solid solutions from first-principles calculations — •Jongmin Yun1, Victor Posligua2, Ricardo Grau-Crespo2, and Aloysius Soon1 — 1Department of Materials Science & Engineering, Yonsei University, Seoul 03722, Korea — 2Department of Chemistry, University of Reading, Reading RG6 6AD, United Kingdom
To date, solid solutions of high work-function transition metal oxides, e.g., MoO3 and WO3 are still poorly understood due to the complexity of site-occupancy disorder in these solid solution systems. Having a deeper understanding of these oxide solid solution systems will greatly benefit the engineering of new oxide heterojunction devices. Here, we perform first-principles density-functional theory calculations for the (MoO3)x(WO3)1−x solid solution and multi–configurational supercell analysis for the reliable mixing thermodynamics. Namely, we aim to report the relative thermodynamic stability of these solid solutions as a function of mixing ratios with regards to the parent polymorphic phases. Moreover, we examine the trends in the electronic structure of the energetically favored configurations.