Volume 5, Issue 4
Effects of functional group position on hole transporting properties of carbazole derivatives in perovskite solar cells

Jianyu Cui, Wei Rao, Rongxing He

Commun. Comput. Chem., 5 (2017), pp. 96-109.

Published online: 2018-10

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  • 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 cm2 V-1 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.

  • Keywords

HTM Carbazole derivatives Hole mobility PSC Molecular planarity

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@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 = {

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 cm2 V-1 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.

}, 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} }
TY - JOUR T1 - Effects of functional group position on hole transporting properties of carbazole derivatives in perovskite solar cells JO - Communications in Computational Chemistry VL - 4 SP - 96 EP - 109 PY - 2018 DA - 2018/10 SN - 5 DO - http://dor.org/10.4208/cicc.2017.v5.n4.1 UR - https://global-sci.org/intro/cicc/12749.html KW - HTM KW - Carbazole derivatives KW - Hole mobility KW - PSC KW - Molecular planarity AB -

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 cm2 V-1 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.

Jianyu Cui, Wei Rao, Rongxing He. (2019). Effects of functional group position on hole transporting properties of carbazole derivatives in perovskite solar cells. Communications in Computational Chemistry. 5 (4). 96-109. doi:10.4208/cicc.2017.v5.n4.1
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