Bulletin of the American Physical Society
2023 APS March Meeting
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session T00: Poster Session III (1pm-4pm PST)
1:00 PM,
Thursday, March 9, 2023
Room: Exhibit Hall (Forum Ballroom)
Sponsoring
Unit:
APS
Abstract: T00.00341 : Frenkel Excitons in Vacancy-Ordered Titanium Halide Perovskites (Cs2TiX6)
Presenter:
Seán R Kavanagh
(University College London)
Authors:
Seán R Kavanagh
(University College London)
Christopher N Savory
(Department of Chemistry, University College London)
Shanti M Liga
(ICFO, Barcelona)
Gerasimos Konstantatos
(ICFO, Barcelona)
Aron Walsh
(Imperial College London)
David O Scanlon
(Department of Chemistry, University College London)
Theoretical investigations of the electronic structure of this material, however, consistently overestimate the energy band gap of this material4–6 — the most important property for photovoltaic application. In this work,7 we reveal strong excitonic effects as the origin of this discrepancy between theory and experiment; a consequence of both low structural dimensionality and band localization.
These findings have vital implications for the optoelectronic application of these compounds, while also highlighting the crucial importance of frontier-orbital character for chemical substitution materials design strategies.
1. Huang, Y.-T., Kavanagh, S. R., Scanlon, D. O., Walsh, A. & Hoye, R. L. Z. Nanotechnology (2021)
2. Huang, Y.-T. & Kavanagh, S. R. et al. Nat Commun (2022)
3. Liga, S. M. & Konstantatos, G. J. Mater. Chem. C (2021)
4. Chen, M. et al. Joule (2018)
5. Euvrard, J., Wang, X., Li, T., Yan, Y. & Mitzi, D. B. J. Mater. Chem. A (2020)
6. Cucco, B. et al. Appl. Phys. Lett. (2021)
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