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Optimizing thienothiophene chain lengths of D-π-D hole transport materials in perovskite solar cells to improving energy levels and hole mobility

Abstract

Although perovskite solar cells (PSCs) have recently achieved power conversion efficiencies (PCE) of over 23.6%, one major bottleneck for further improving the PCE is the lack of suitable hole transport materials. To further understand the structure-property relationship of hole transport materials and design new matrials, we calculated the energy levels and optical properties of a series of thienothiophene derivatives by using density functional theory, and their hole transfer behaviors were also described by Marcus charge transfer theory. It is found that the HOMO energies gradually decrease as the number of thiophene rings (n) increases when n is less than 4. However, when n is more than 4, the HOMO energy is a constant value of -5.23 eV. For LUMO energy and energy gaps, they show similar change trend that gradual decrease with n growing. Optical calculation shown that extension thienothiophene cannot affect the Stokes shifts of thienothiophene derivatives. Importantly, it is found that hole mobility of thienothiophene molecules is co-determined by molecular size and odd or even number of thiophthene unit, and all investigated thienothiophene molecules show lager hole mobility than Sprio-OMeTAD due to face-to-face packing model. These results provide useful information to further develop suitable HTMs used in PSCs.

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Publication details

The article was received on 19 Jul 2017, accepted on 01 Sep 2017 and first published on 04 Sep 2017


Article type: Paper
DOI: 10.1039/C7TC03232C
Citation: J. Mater. Chem. C, 2017, Accepted Manuscript
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    Optimizing thienothiophene chain lengths of D-π-D hole transport materials in perovskite solar cells to improving energy levels and hole mobility

    W. Chi, D. Zheng, X. Chen and Z. Li, J. Mater. Chem. C, 2017, Accepted Manuscript , DOI: 10.1039/C7TC03232C

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