Electronic Structure and Stability of Cs2TiX6 and Cs2ZrX6 (X = Br, I) Vacancy Ordered Double Perovskites

International audienceAlong the past few years, the vacancy-ordered halide double perovskites (VOHDP) have been extensively investigated as promising candidates for various optoelectronic applications. Among these compounds, Cs2TiBr6 and Cs2TiI6 are VOHDP that have been successfully synthesised, and are reported to be interesting photo-active materials with band-gaps well within the visible range (1.02-2.00 eV) and potentially good carrier transport properties