Precise Control of Thermal and Redox Properties of Organic HoleTransport Materials Academic Article uri icon

abstract

  • AbstractWe report design principles of the thermal and redox properties of synthetically accessible spirobased hole transport materials (HTMs) and show the relevance of these findings to highperformance perovskite solar cells (PSCs). The chemical modification of an asymmetric spiro[fluorene9,9xanthene] core is amenable to selective placement of redox active triphenylamine (TPA) units. We therefore leveraged computational techniques to investigate five HTMs bearing TPA groups judiciously positioned about this asymmetric spiro core. It was determined that TPA groups positioned about the conjugated fluorene moiety increase the free energy change for holeextraction from the perovskite layer, while TPAs about the xanthene unit govern the Tg values. The synergistic effects of these characteristics resulted in an HTM characterized by both a low reduction potential (0.7V vs. NHE) and a high Tg value (>125C) to yield a device power conversion efficiency (PCE) of 20.8% in a PSC.

published proceedings

  • Angewandte Chemie

author list (cited authors)

  • Chiykowski, V. A., Cao, Y., Tan, H., Tabor, D. P., Sargent, E. H., AspuruGuzik, A., & Berlinguette, C. P.

citation count

  • 15

complete list of authors

  • Chiykowski, Valerie A||Cao, Yang||Tan, Hairen||Tabor, Daniel P||Sargent, Edward H||Aspuru‐Guzik, Alán||Berlinguette, Curtis P

publication date

  • November 2018

publisher