Perovskite Solar Cells: Photovoltage Formation Unveiled from First Principles
Carlos Echeverría-Arrondo a
a Universitat Jaume I, Institute of Advanced Materials (INAM) - Spain, Avinguda de Vicent Sos Baynat, Castelló de la Plana, Spain
International Conference on Hybrid and Organic Photovoltaics
Proceedings of International Conference on Hybrid and Organic Photovoltaics (HOPV18)
Benidorm, Spain, 2018 May 28th - 31st
Organizers: Emilio Palomares and Rene Janssen
Poster, Carlos Echeverría-Arrondo, 253
Publication date: 21st February 2018

Solar cells based on perovskite semiconductors are at the forefront of photovoltaics research due to increasing power conversion efficiencies and lowering production costs. Large research effort is now centered on the long-term stability of the cell performance and the problem of dynamical hysteresis. This anomalous phenomenon is expressed as a deviation of the measured current from the classic Shockley ideal diode equation, and it is due to capacitance currents arising from space charge layers formed during the ”past history” of the device. Dynamical hysteresis is connected with the accumulation of mobile ions at the contacts. To further understand the role of these ions, we theoretically investigate an electron selective contact with Schottky defects in the dark and under illumination (TiO_2 / CH_3NH_3PbI_3). Our density functional theory calculations are consistent with a realistic open-circuit photovoltage of 1 V, which appears when cations and interlayer excitons are accumulated at the heterointerface. The reported results underscores the relevance of these constituents in the operation of the cells, and open the way to more ambitious theoretical works in terms of system size and computer demand.

 

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