Halide Perovskites: Recent Advances in Optoelectronic Properties from Atomic Scale Modelling

Claudine Katan^a, Boubacar Traore^a, Mikaël Képénékian^a, Laurent Pedesseau^b, Jean-Christophe Blancon^c, Wanyi Nie^c, Hsinhan Tsai^c^,^d, Sergei Tretiak^c, Constantinos Stoumpos^e, Mercouri Kanatzidis^e^,^f, Aditya Mohite^c^,^g, Jacky Even^b

^aInstitut des Sciences Chimiques de Rennes, CNRS, Université de Rennes 1, Ecole Nationale Supérieure de Chimie de Rennes, INSA Rennes, Rennes, France

^bUniv Rennes, INSA Rennes, CNRS, Institut FOTON - UMR6082, France, France

^cLos Alamos National Laboratory, US, MS-J567, Los Alamos, NM 87545, United States

^dDepartment of Materials Science and Nanoengineering, Rice University, Houston, US, United States

^eDepartment of Chemistry, Northwestern University, United States, Sheridan Road, 2145, Evanston, United States

^fDepartment of Materials Science and Engineering, Northwestern University, Evanston, Evanston, Illinois, EE. UU., Evanston, United States

^gDepartment of Chemical and Biomolecular Engineering, Rice University, Houston, US, United States

Materials for Sustainable Development Conference (MATSUS)
Proceedings of nanoGe Fall Meeting 2018 (NFM18)

S8 Modelling Perovskite Solar Cells from the Microscale to the Macroscale

Torremolinos, Spain, 2018 October 22nd - 26th

Organizers: Laura Herz, Tze-Chien Sum, Alison Walker and Claudio Quarti

Invited Speaker, Claudine Katan, presentation 166
DOI: https://doi.org/10.29363/nanoge.nfm.2018.166
Publication date: 6th July 2018

Both all inorganic and hybrid halide perovskites have undeniably remarkable characteristics for next-generation photovoltaics, which deserve to be better understood. There are many different perovskite structures that are currently widely explored as absorber materials among which 3D AMX₃ and 2D A₂ A’_n-1 M_n X_3n+1 frameworks, where A, A’ are cations, M is a metal, X is a halide. Here, through a couple of recent examples including newly discovered halide perovskite phases [1], we will discuss their optoelectronic properties based on first-principles calculations and semi-empirical modelling. Impact of interfaces [2], structural fluctuations [3], quantum and dielectric confinements [4] on charge carriers and excitons will be inspected. Particular attention will be paid on excitonic effects comparing the results of model calculations with low temperature optical spectroscopy and 60-Tesla magneto-absorption [5]. Theoretical inspection of low energy states associated with electronic states localized on the edges of the perovskite layers [6] will also be shown to provide guidance for the design of new synthetic targets [7] taking advantage of experimentally determined elastic constants [8].

[1] C. M. M. Soe et al. JACS, 139, 16297, 2017; L. Mao et al. JACS, 140, 3775, 2018; X. Li et al. submitted.

[2] W. Nie et al. Adv. Mater. 30, 1703879, 2018.

[3] M. A. Carignano et al. J. Phys. Chem. C, 121, 20729, 2017; A. Marronnier et al. ACS Nano, 12, 3477, 2018; L. Zhou et al. ACS Energy Lett., 3, 787–793, 2018; C. Katan et al. Nature Materials, 17, 377, 2018.

[4] B. Traore et al. ACS Nano, 12, 3321, 2018.

[5] J.-C. Blancon et al. Nature Com. in press (arXiv:1710.07653).

[6] J.-C. Blancon et al. Science, 355, 1288, 2017.

[7] M. Kepenekian et al. arXiv:1801.00704.

[8] A. C. Ferreira et al. arXiv:1801.08701.

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