First principles modeling of hybrid organic-inorganic perovskites

First principles modeling of hybrid organic-inorganic perovskites

Internship Description

Hybrid organic-inorganic perovskite solar cells have recently emerged as the next-generation photovoltaic technology. Most of the work has been focused on the prototype MAPbI3 perovskite (MA= Methylammonium = CH3NH3+) and its analogues that have lead to power conversion efficiencies in excess of 15%. Despite the huge success, these materials are still non-optimal in terms of optical absorption as the bandgaps are ~1.6 eV and greater. Thus, investigation and development of perovskites with bandgaps closer to optimal, allowing enhanced spectral absorption, is of great interest. The aim of this project is to perform first-principles calculations to study the structural, optical, and electronic properties of new derivatives of MAPbI3 in which the organic MA cation is replaced by other organic amines of similar size and/or the Pb cation is replaced by similar elements.

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Faculty Name

Udo Schwingenschlogl

Field of Study

Physics, Materials Science, Chemistry, Electrical Engineering​