@Article{CiCC-5-96,
author = {},
title = {Effects of Functional Group Position on Hole Transporting Properties of Carbazole Derivatives in Perovskite Solar Cells},
journal = {Communications in Computational Chemistry},
year = {2018},
volume = {5},
number = {4},
pages = {96--109},
abstract = {<p style="text-align: justify;">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.</p>},
issn = {2617-8575},
doi = {https://doi.org/10.4208/cicc.2017.v5.n4.1 },
url = {http://global-sci.org/intro/article_detail/cicc/12749.html}
}