Proceedings of nanoGe Fall Meeting 2018 (NFM18)
Publication date: 6th July 2018
Recently, hybrid perovskite photovoltaics (HPPVs) have achieved conversion efficiencies
of 22 % and have revived the search for clean, affordable and efficient energy. However,
the practical realization of this hope is pending for several reasons. One of them is the
stability of the photo-absorbing hybrid perovskites (HPs), which currently degrade rapidly
when exposed to moisture [1] . Thus, the search is underway for a coating material to protect
HPs. A proper coating material should be thin to ensure minimum energy loss within the
coating-perovskites interface. It should have a wide band gap in order to serve as a good
window material and most importantly, be resistant to water. In this study, we consider a series
of methylammonium (MA) metal (B=Pb or Sn) halide (X=I, Br or Cl) perovskites (MABX3)
and their CsBX3 analogs. To select possible protective-coating candidates, we filtered the
large Aflow [2] database for inorganic materials according to several criteria: wide band
gap (> 3 eV), negligible reactivity with water, and minimal strain at the coating-perovskite
interfaces. Our database screening results in several combinations of coating materials and
perovskites substrates with mismatch < 5%, for instance, NiO at the 2×2 surface of MASnBr 3
with a strain of −0.252 % and 1.681% on the 2 × 2 surface of CsPbI3 . ZrO2 and GaN
at 2 × 2 surface of MAPbI3 , had mismatch of 1.253 % and 0.652% respectively. For these
candidate complexes, we will further model their interface geometries and electronic structures
using density-functional theory (DFT). This database-driven study and the following DFT
modeling has the potential to improve the efficiency of HP materials and serve as a starting
point in the search of novel device materials for emergent HPPV technologies.