Dresden 2026 – scientific programme
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HL: Fachverband Halbleiterphysik
HL 26: Poster II
HL 26.24: Poster
Wednesday, March 11, 2026, 09:30–11:30, P1
Band-Gap Trends in Halide Double Perovskites from Quasiparticle Self-Consistent GW — •Louis Meier1, Timur Biktagirov1, Volodymyr Vasylkovskyi2, Anastasiia Kultaeva2, and Wolf Gero Schmidt1 — 1Physics Department, Paderborn University, 33098 Paderborn, Germany — 2Experimental Physics 6, University of Würzburg, 97074 Würzburg, Germany
Halide double perovskites represent a chemically versatile class of optoelectronic materials with tunable band gaps dependent on their cation and halide composition. Their diversity requires a first-principles framework that can predict these trends consistently. Semilocal density functional theory (DFT) underestimates band gaps, while many-body GW results depend sensitively on the DFT starting point. In this contribution, we assess the quasiparticle self-consistent GW (QSGW) method as a unified, starting-point-independent approach for predicting the electronic structure of the Cs2MM′X6 family (M = Bi, Tl; M′ = Ag, Cu; X = Cl, Br), focusing on trends with composition and spin-orbit coupling.
Keywords: GW; QSGW; DFT; halide double perovskites