26 September 2016 Study of the interaction of PSS-PEDOT, PCBM and Sprio-OMeTAD with MAPbI3 crystal facets using molecular dynamics simulation
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Abstract
The role of MAPbI3 perovskite crystal facet surface property, surface cohesion, was investigated in this study. The interaction energy of as grown MAPbI3 perovskite crystal facet (002), (110), (112) and (200) with organic PSS-PEDOT, PCBM and Sprio-OMeTAD molecules were obtained using molecular dynamics simulations. The results indicated that these three molecules can interact well with all four common facets of MAPbI3 crystal producing negative interactive energies. The interacting between Sprio-OMeTAD molecule and the MAPbI3 perovskite crystal surface is the strongest producing the lowest interactive energy. While PCBM is the weakest and PSS-PEDOT in between. The interaction energies of these three molecules show similar preferential orders, they are (112), (002), (200) and (110) respectively. In the PCBM case, energy differences among facet surfaces (002), (110) and (200) are small when compare with surface (112). Solar cells made from tailored crystals with large (112)/(002) surfaces can be expected to have better crystal-PEDPT:PSS contact therefore, better hole injection efficiency. Same goes to the Sprio-OMeTAD and PCBM where higher electron extraction efficiency can be expected.
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Min Huang, Min Huang, "Study of the interaction of PSS-PEDOT, PCBM and Sprio-OMeTAD with MAPbI3 crystal facets using molecular dynamics simulation", Proc. SPIE 9942, Organic Photovoltaics XVII, 994218 (26 September 2016); doi: 10.1117/12.2237263; https://doi.org/10.1117/12.2237263
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