Heterovalent B-Site Co-Alloying Approach for Halide Perovskite Bandgap Engineering

Journal Article (Journal Article)

Compositional engineering, which can enrich the database of prospective materials and offer new or enhanced properties, represents one of the key focal points within halide perovskite research. Compositional engineering studies often focus on A+ and X- site substitutions, within the ABX3 perovskite structure, due to the relative ease of varying these sites. However, alloying on the B site can play a more important role in generating novel properties and decreasing Pb toxicity for Pb-based systems. To date, B site substitution has primarily been confined to single-element alloying. Herein, a heterovalent co-alloying strategy for the B site of halide perovskites is proposed. AgIBiIII and AgISbIII are co-alloyed into a host crystal of APbBr3 (A = Cs and methylammonium), leading to a larger range of prospective alloying elements on the perovskite B site. Density functional theory-based first-principles calculations provide a possible rational for the red shift of the bandgap and blue shift of the photoluminescence (PL) in the alloying experiments.

Full Text

Duke Authors

Cited Authors

  • Du, KZ; Wang, X; Han, Q; Yan, Y; Mitzi, DB

Published Date

  • October 13, 2017

Published In

Volume / Issue

  • 2 / 10

Start / End Page

  • 2486 - 2490

Electronic International Standard Serial Number (EISSN)

  • 2380-8195

Digital Object Identifier (DOI)

  • 10.1021/acsenergylett.7b00824

Citation Source

  • Scopus