Electronic structure and stability of Cs<sub>2</sub>TiX<sub>6</sub> and Cs<sub>2</sub>ZrX<sub>6</sub> (X = Br, I) vacancy ordered double perovskites
نویسندگان
چکیده
Vacancy ordered halide perovskites have been extensively investigated as promising lead-free alternatives to for various opto-electronic applications. Among these, Cs2TiBr6 has reported a stable absorber with interesting electronic and optical properties, such bandgap in the visible, long carrier diffusion lengths. Yet, thorough theoretical analysis of exhibited properties is still missing order further assess its application potential from material's design point view. In this Letter, we perform detailed established Ti-based compounds investigate less-known materials based on Zr. We discuss detail their band symmetries, highlight similarity between terms reveal limits tuning within family vacancy double that share same electron configuration. also show challenges compute accurate meaningful quasi-particle corrections at GW level. Furthermore, address chemical stability against different decomposition reaction pathways, identifying regions formation all materials, while probing mechanical employing phonon calculations. predict Cs2ZrI6, material practically unexplored date, shall exhibit quasi-direct well visible range, smallest charge effective masses Cs2BX6 (B = Ti, Zr; X Br, I) compounds, good stability.
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ژورنال
عنوان ژورنال: Applied Physics Letters
سال: 2021
ISSN: ['1520-8842', '0003-6951', '1077-3118']
DOI: https://doi.org/10.1063/5.0070104