TY - JOUR
T1 - Coronene derivatives for transparent organic photovoltaics through inverse materials design
AU - Sorli, Jeni C.
AU - Friederich, Pascal
AU - Sanchez-Lengeling, Benjamin
AU - Davy, Nicholas C.
AU - Ngongang Ndjawa, Guy Olivier
AU - Smith, Hannah L.
AU - Lin, Xin
AU - Lopez, Steven A.
AU - Ball, Melissa L.
AU - Kahn, Antoine
AU - Aspuru-Guzik, Alán
AU - Loo, Yueh Lin
N1 - Funding Information:
JCS and Y-LL acknowledge National Science Foundation (NSF) funding under awards CMMI-1824674, DMR-1627453 and DMR-1420541, the latter of which originates from NSF’s MRSEC program that supports the Princeton Center for Complex Materials. P. F. has received funding from the European Union’s Horizon 2020 Research and Innovation Programme under the Marie Sklodowska-Curie grant agreement no. 795206. HLS and AK acknowledge funding by the NSF under award DMR-1807797, and by a National Science Foundation Graduate Research Fellowship (DGE-1656466) (HLS). SL acknowledges the Department of Energy EERE Postdoctoral Fellowship (Solar Energy). A. A.-G. acknowledges generous support from the Canada 150 Research Chairs Program as well as Dr Anders G. Frøseth.
Publisher Copyright:
© The Royal Society of Chemistry 2021.
PY - 2021/1/28
Y1 - 2021/1/28
N2 - To accelerate materials discovery, computational methods such as inverse materials design have been proposed to predict the properties of target compounds of interest for specific applications. Thisin silicoprocess can be used to guide subsequent synthesis and characterization. Inverse design is especially relevant for the field of organic molecules, for which there are nearly infinite synthetic modifications possible. With a target application of UV-absorbing, visibly transparent solar cells in mind, we calculated the orbital and transition energies of over 360 possible coronene derivatives. Our screening, or the constraints we imposed on the calculated series, resulted in the selection of three new derivatives, namely contorted pentabenzocoronene (cPBC), contorted tetrabenzocoronene (cTBC), and contorted tetrabenzofuranylbenzocoronene (cTBFBC) for synthesis and characterization. Our materials characterization found agreement between our calculated and experimental energy values, and through testing of these materials in organic photovoltaic (OPV) devices, we fabricated solar cells with an open-circuit voltage of 1.84 V and an average visible transparency of 88% of the active layer; both quantities exceed previous records for visibly transparent coronene-based solar cells. This work highlights the promise of inverse materials design for future materials discovery, as well as improvements to an exciting application of UV-targeted solar cells.
AB - To accelerate materials discovery, computational methods such as inverse materials design have been proposed to predict the properties of target compounds of interest for specific applications. Thisin silicoprocess can be used to guide subsequent synthesis and characterization. Inverse design is especially relevant for the field of organic molecules, for which there are nearly infinite synthetic modifications possible. With a target application of UV-absorbing, visibly transparent solar cells in mind, we calculated the orbital and transition energies of over 360 possible coronene derivatives. Our screening, or the constraints we imposed on the calculated series, resulted in the selection of three new derivatives, namely contorted pentabenzocoronene (cPBC), contorted tetrabenzocoronene (cTBC), and contorted tetrabenzofuranylbenzocoronene (cTBFBC) for synthesis and characterization. Our materials characterization found agreement between our calculated and experimental energy values, and through testing of these materials in organic photovoltaic (OPV) devices, we fabricated solar cells with an open-circuit voltage of 1.84 V and an average visible transparency of 88% of the active layer; both quantities exceed previous records for visibly transparent coronene-based solar cells. This work highlights the promise of inverse materials design for future materials discovery, as well as improvements to an exciting application of UV-targeted solar cells.
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U2 - 10.1039/d0tc05092j
DO - 10.1039/d0tc05092j
M3 - Article
AN - SCOPUS:85100431068
VL - 9
SP - 1310
EP - 1317
JO - Journal of Materials Chemistry C
JF - Journal of Materials Chemistry C
SN - 2050-7526
IS - 4
ER -