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- W2008395878 abstract "First principles calculations combined with Marcus theory were carried out to investigate the hole diffusion kinetics of two thiophene-based hole-transporting materials 4,4′,5,5′-tetra[4,4′-bis(methoxyphenyl)aminophen-4″-yl]-2,2′-bithiophene (H112) and 2,2′,5,5′-tetrakis[N,N-di(4-methoxyphenyl)amino]-3,3′-bithiophene (KTM3) in perovskite solar cells (PSCs). The isomers H112 and KTM3 only differ in the almost planar or swivel-cruciform geometry but give rise to significantly different power conversion efficiency (14.7 and 7.3%). We found that the highest occupied molecular orbitals of H112 and KTM3 are on the same energy level, which explains why the two PSCs exhibit similar open-circuit voltage. We showed that the exciton binding energy of H112 is 23.6% smaller than that of KTM3, which indicates an easier generation of free charge carriers in H112. More importantly, the most stable crystal structure of H112 and KTM3, respectively, belongs to P212121 and P21 space groups, where the packing pattern is face-to-face and herringbone model. The face-to-face packing pattern leads to stronger hole couplings between the neighboring H112 molecules and therefore results in substantial hole mobility (6.75 × 10–2 cm2/V s), which is about four hundred times of that in KTM3. This clarifies the obvious enhancement of the short-circuit current density and therefore the overall performance of PSC with H112 as hole-transporting material. Our work has provided new insights into the hole-transporting properties that should be carefully considered for rational design of high-efficiency hole-transporting materials." @default.
- W2008395878 created "2016-06-24" @default.
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- W2008395878 date "2015-04-09" @default.
- W2008395878 modified "2023-10-13" @default.
- W2008395878 title "Effects of Molecular Configuration on Charge Diffusion Kinetics within Hole-Transporting Materials for Perovskites Solar Cells" @default.
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- W2008395878 doi "https://doi.org/10.1021/acs.jpcc.5b02401" @default.
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