Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 9, Issue 1, Pages 258-262Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.7b02949
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Funding
- MEXT Elements Strategy Initiative to Form Core Research Center
- Office of Energy Efficiency and Renewable Energy (EERE), U.S. Department of Energy [DE-EE0006712]
- Ohio Research Scholar Program
- National Science Foundation [CHE-1230246, DMR-1534686]
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Although metal halide double perovskites A(2)B(I)B(III)X-6 are expected as nontoxic alternatives for lead halide perovskites, recent studies have shown that only Tl(I)-Bi(III) and In(I)-Bi(III) bromides are thermodynamically stable and possess optoelectronic properties suitable for photovoltaic absorbers. Here, we show, through density functional theory calculations, that Tl-Bi and In-Bi bromide double perovskites exhibit significantly different semiconducting behaviors due to the different energy levels of the highest-occupied pseudoclosed s(2) orbitals of Tl(I) and In(I). While Tl-Bi double perovskites can exhibit semiconducting p-type properties, In-Bi bromide double perovskites exhibit metallic p-type ones regardless of the synthesis condition due to the extremely low formation energy of In vacancy. Such difference makes Tl-Bi bromide double perovskites suitable for optoelectronic applications, but not In-Bi bromide double perovskites. Furthermore, there is a high probability for In to substitute a Bi site, forming a local In-In bromide double perovskite structure with a lower local conduction band minimum, detrimentally affecting the open circuit voltage of In-Bi bromide double perovskite-based thin film solar cells.
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