Theoretical design and simulations of hole transporting materials based on 2,2′,7,7′-tetrakis(N,N-di-p-methoxyphenyl-amine)9,9′-spirobifluorene for organic-inorganic hybrid perovskite solar cells
Computational and Theoretical Chemistry（2019）
Abstract
•The introduction of both nitrogen and –OMe groups deepen SBF HOMO energy level.•Lower SBF HOMO energy level lead to better band alignment with lower VB perovkites.•3,3′,6,6′-replaced SBFs form close-packing and have reduced reorganization energy.
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Key words
Perovskite solar cell,Hole transporting material,Quantum chemistry,Highest occupied molecular orbitals,Absorption spectrum,Reorganization energy
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