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Organic Cation Steered Interfacial Electron Transfer within Organic-Inorganic Perovskite Solar Cell

Abstract

Methylammonium lead-iodide (MAPbI3, MA: CH3-NH3) interfaced with rutile TiO2 is widely used in photovoltaic devices. These devices utilize the electron transfer from MAPbI3 to TiO2, which may not be explained solely by the band structures of two bulk materials. To elucidate the interface dynamics and its impact on electron transfer process, we have studied the interfacial features of TiO2/MAPbI3 system. First principles calculations and ab initio molecular dynamics simulations show that the rotational freedom of MA present within bulk is considerably suppressed due to interaction of MA with TiO2 substrate, highlighting orientationally ordered MA at the interface. The optimized interface structure shows the C-N axis of MA titled towards TiO2 surface so as to maximize the interaction between N-attached H and underlying O. The very short O…H…N distance with very large hydrogen bonding energy identifies short strong hydrogen bonding (SSHB) as the origin of structural re-organization at the interface. As for electronic structure, this proton sharing between MA and TiO2 has a critical impact on energy level alignment at the interface, thus driving the electron transfer process from MA to TiO2. Indeed, significant reduction in electron transfer barrier is observed for the energetically optimal interface configuration which promotes the electron transfer across the interface and photovoltaic properties

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Publication details

The article was received on 28 Oct 2017, accepted on 04 Dec 2017 and first published on 05 Dec 2017


Article type: Paper
DOI: 10.1039/C7TA09504J
Citation: J. Mater. Chem. A, 2017, Accepted Manuscript
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    Organic Cation Steered Interfacial Electron Transfer within Organic-Inorganic Perovskite Solar Cell

    S. Javaid, C. W. Myung, J. Yun, G. Lee and K. S. Kim, J. Mater. Chem. A, 2017, Accepted Manuscript , DOI: 10.1039/C7TA09504J

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