Effects of Functional Group Position on Hole Transporting Properties of Carbazole Derivatives in Perovskite Solar Cells
Year: 2017
Communications in Computational Chemistry, Vol. 5 (2017), Iss. 4 : pp. 96–109
Abstract
Several carbazole derivatives (V866, V867 and V868) as hole transporting materials (HTMs) in perovskite solar cells are designed to explore the functional group position effect on electrochemical properties. The material properties are studied on the first-principle calculations combined with the Marcus theory. The results illustrate that V866 (ortho-position) has the suitable HOMO energy level matched with the metal electrode (-5.1 eV) and the perovskite absorption layer (-5.4 eV). Moreover, the molecular planarity of HTMs with the ortho-position functional groups is improved, which enhances intermolecular face-to-face $π-π$ stacking degree. Compared to V867 and V868, the largest hole mobility value (0.007 ${\rm cm}^2 {\rm V}^{-1} {\rm s}^{-1})$ of V866 is obtained due to its modified molecular planarity. Therefore, V866 (ortho-position) is indeed an excellent carbazole HTM. Our theoretical investigation of HTMs is helpful for understanding the hole transporting behaviors and developing higher performance HTMs.
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Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/cicc.2017.v5.n4.1
Communications in Computational Chemistry, Vol. 5 (2017), Iss. 4 : pp. 96–109
Published online: 2017-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 14
Keywords: HTM Carbazole derivatives Hole mobility PSC Molecular planarity.