A High-Throughput Computational Dataset of Halide Perovskite Alloys

• DOI: 10.48550/arxiv.2302.04896
• Publication Date: 2023-01-01
• Authors: Jiaqi Yang; Panayotis Manganaris; Arun Mannodi‐Kana...
• Keywords: Lattice constant

Novel halide perovskites with improved stability and optoelectronic properties can be designed via composition engineering at cation and/or anion sites. Data-driven methods, especially high-throughput first principles computations subsequent analysis based on unique materials descriptors, are key to achieving this goal. In work, we report a density functional theory (DFT) dataset of 495 $ABX_3$ perovskite compounds, various atomic molecular species considered A, B X sites, different amounts mixing applied each site using the special quasirandom structures (SQS) approach for alloys. We perform GGA-PBE calculations all pseudo-cubic around 250 HSE06 functional, without spin-orbit coupling, both including geometry optimization static PBE optimized structures. Lattice constants, decomposition energy, band gap, theoretical photovoltaic efficiency, computed level theory, comparisons made collected experimental values. Trends in data unraveled terms effects fractions specific elemental or present compound, averaged physical screening across multiple definitions tolerance factors, deviation from cubicity, properties, leading list promising compositions design desired properties. Our multi-objective, multi-fidelity, computational alloy dataset, one most comprehensive date, is available open-source, currently being used train predictive models accelerating novel superior applications.