期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 7, 期 6, 页码 1083-1087出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.6b00226
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资金
- EPSRC [EP/L000202]
- ERC Starting Grant [277757]
- EU-FP7 Grant [316494]
- Brazilian Research Agency CNPq [249280/2013-2 PDE]
- Engineering and Physical Sciences Research Council [EP/K016288/1, EP/L000202/1] Funding Source: researchfish
- EPSRC [EP/L000202/1, EP/K016288/1] Funding Source: UKRI
The formation of solid-solutions of iodide, bromide, and chloride provides the means to control the structure, band gap, and stability of hybrid halide perovskite semiconductors for photovoltaic applications. We report a computational investigation of the CH3NH3PbI3/CH3NH3PbBr3 alloy from density functional theory with a thermodynamic analysis performed within the generalized quasi-chemical approximation. We construct the phase diagram and identify a large miscibility gap, with a critical temperature of 343 K. The observed photoinstability in some mixed halide solar cells is explained by the thermodynamics of alloy formation, where an initially homogeneous solution is subject to spinodal decomposition with I and Br-rich phases, which is further complicated by a wide metastable region defined by the binodal line.
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