Lead-free halide double perovskites Rb2InSbX6 (X = F, Cl, Br, I): A first-principles study of structural and optoelectrical properties

Two-Dimensional Double Perovskites in the Dion–Jacobson Phase Alleviate Parity Forbidden Transitions for Photovoltaic Applications

“…We employed combinations of monovalent metals at the B-site of M I = Au, In, Tl, trivalent metals at the B′-site of M III = Bi, Sb, Tl, and halogens at the X-site of X = Cl, I. This selection comprises both novel B-, B’-site combinations as well as some known to exhibit band gaps in the bulk phase which are favorable to photovoltaic applications such as In, Sb. − Our selection here was informed by previous work carried out by Meng et al concerning the optical availability associated with different B-, B′-site pairings in bulk double perovskites . Noted in their work are the large optical issues associated with monovalent B-site cations such as Na, K, Rb, Cs, Ag, Au, and Cu.…”

A Density Functional Theory Exploration of Cs2B′B″I6 (B′B″: BeCa, BeSr, GeCd, GeBe, GeMg) Halide Double Perovskites for Optimal Solar Cell and Renewable Energy Applications

“…[ 53 ] Additionally, Dahl et al synthesized colloidal nanocrystals of Cs 2 AgInCl 6 and Cs 2 AgSbCl 6 , broadening the scope of applications under ambient conditions. [ 54 ] Subsequent studies in 2023 reported various types of HDPs, including Cs 2 AgBX 6 (B = In, Sb; X = F, Cl, Br, I), [ 55 ] Cs 2 AgBiX 6 (X = Cl, Br, I), [ 56 ] K 2 NaTlX 6 (X = Cl, Br, I), [ 57 ] K 2 YAgX 6 (X = Br, I), [ 58 ] Cs 2 LiCeX 6 (X = F, Br, and I), [ 59 ] Rb 2 AgInX 6 (X = Cl, Br, I) , [ 60 ] Rb 2 InSbX 6 (X = F, Cl, Br, I), [ 61 ] and Cs 2 NaMX 6 (M = In, Tl, Sb, Bi; X = Cl, Br, I), [ 62 ] showcasing their applications in optoelectronics. The application of density functional theory (DFT) to study DPs has played a crucial role in materials science and solid‐state physics.…”