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First-principles study of hybrid organic-inorganic perovskites for photovoltaic applications, A
Beltracchi, Philip
Beltracchi, Philip
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2015
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Abstract
Hybrid organic/inorganic perovskites have attracted significant research interests due to the unprecedentedly rapid rise in energy conversion efficiency seen in photovoltaic devices based on PbI3CH3NH3. Current research efforts in this field have focused on searching for similar perovskites with better properties, especially stability. However, properties relevant to photovoltaic performance, such as band gap size, remain unknown for some of these materials. Employing first-principles calculations based on density functional theory, we studied several hybrid perovskites: PbI3CH3NH3 to check our methods, PbF3CH3NH3 and SnF3CH3NH3 as they had not been previously studied, and PbI3CH(NH2)2 due to our colleagues at NREL believing it might have better properties. We find that the band gaps of FA (formamidnium, CH(NH2)2) based perovskites are smaller than those of corresponding MA (methylammonium, CH3NH3) based materials. PbI3FA has black and yellow phases with close total energies, and the yellow phase has a much higher band gap than the black phase.
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