Bulletin of the American Physical Society
APS March Meeting 2018
Monday–Friday, March 5–9, 2018; Los Angeles, California
Session B11: Organometal Halide Perovskites II
11:15 AM–2:15 PM,
Monday, March 5, 2018
LACC Room: 303A
Sponsoring Unit: DMP
Chair: Dong Yu, University of California, Davis
Abstract: B11.00013 : Design of Inorganic Pb-free Double-perovskite Halides for Optoelectronic Applications*
2:03 PM–2:15 PM
(University of Colorado)
(Beijing Computational Science Research Center)
Pb-based halide perovskites AMX3 (prototype CH3NH3PbI3) have recently attracted much interest for optoelectronic applications, yet two key impediments need to be resolved: the intrinsic material instability (e.g., towards decomposition) and the toxicity due to water soluble Pb2+. We address these issues by exploiting the idea of “cation-transmutation” in tetrahedral semiconductors to design stable inorganic Pb-free halide perovskites with appropriate direct band gaps. The idea is to convert two divalent Pb2+ ions in A2Pb2X6 into one monovalent M+ and one trivalent M3+ ions, thus forming a rich class of quaternary halide double-perovskites A2[M+M3+]X6 structures [JACS 139, 2630 (2017), JACS 139, 6718 (2017)]. With optoelectronic-functionality-directed materials screening, we identify a series of optimal materials with intrinsic thermodynamic stability, and favorable optoelectronic properties (e.g., band gaps, carrier effective masses, and excitons binding energies) as promising candidates to replace Pb-based halide perovskites. Several of our proposed compounds have been verified by experimental synthesis.
*Work at JLU supported by National Key Research and Development Program of China (under Grants No. 2016YFB0201204) and at CU supported by DOE-BES- MSE grant DE-FG02-13ER46959.
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