Proceedings of International Conference Asia-Pacific Hybrid and Organic Photovoltaics 2018 (AP-HOPV18)
Publication date: 27th October 2017
Organic-inorganic hybrid perovskite compound CH3NH3(MA)PbI3 attracts much attention because of the high photoelectric conversion efficiency, and the easy printable process for preparation of solar cell. For practical application, however, reduction of toxic lead and improvement of low stability under the thermal condition are expected. In order to search possible other candidate for the solar cell, we have studied structural stability of partial substitution for B site.
To investigate structural stability of the perovskite compounds represented as ABI3, the formation energies are calculated by using first-principles calculation. We calculated the many order structures where B site is placed with two of Pb, Sn, Ge, In, Bi. For the A site, three kinds of ions, MA, CH(NH2)2(FA) and Cs, are considered. Because partially substituted structure has a lot of variation of replacement, the ground states of the system were explored by using cluster expansion method.
From the result of ground state search for APb1-xSnxI3, we can see many structures with negative energy in case of A=Cs, indicating possible stable structures. On the other hand, for A=MA and FA, all of structures show the positive energy, and the stable structure cannot be found. Similar tendency was observed from the result of Ge-Sn and Ge-Pb systems.
From the result of ground state search for AIn1-xSnxI3, we can see many structures with negative energy in case of A=MA and FA, indicating possible stable structures. On the other hand, for A=Cs, the result indicates that all structures show positive energy and are unstable. Similar tendency was observed from the result of Bi-Sn system.
Although an influence of combination of A and B site ions on the structural stability of partially substituted system are unclear, our calculated results can be a guiding principle in search for solar cell materials.
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