Proceedings of Internet Conference on Theory and Computation of Halide Perovskites (ComPer)
Publication date: 4th September 2020
Halide perovskites have emerged in the last twenty years as efficient semiconductor materials for energy applications: hybrid organic/inorganic 3D perovskites show photo conversion efficiency (PCE) above 25% in photovoltaic (PV) solar cells [1] , their 2D layered counterparts are particularly appealing for LED as well as for PV applications[2]. Fully inorganic lead-free double perovskites are non-toxic and more stable promising alternatives to be used both for PV [3] and light emission, as witnessed by the
remarkable quantum efficiency (QE) of 86% [4] recently achieved for white light emission.
These successes can be traced back to the unique properties of electronic and optical excitations and in such context the use of ab-initio theoretical methods are playing a fundamental role to improve their microscopic understanding and to guide the experimental activities towards new directions.
Due to the broad interest in excited-state properties, the use of post-DFT simulations
based on Green’s function Many-Body Perturbation Theory (MBPT) is very appealing but at the same time not so common in this class of materials whose computational description at this refined level of theoretical approximation is quite cumbersome.
In my talk I will show some examples of application of ab-initio DFT and post-DFT (GW and BSE) methods [4] to 3D and 2D halide perovskites [6,7,8], discussing how many-body effects, such as electronic gap renormalization and the presence of excitons, play a fundamental role for a correct understanding of several experimental spectroscopic data.
[1] https://www.nrel.gov/pv/assets/pdfs/best-research-cell-efficiencies.20190802.pdf
[2] J.C. Blancon et al science Vol. 355, 6331, 1288-1292 (2017))
[3] L. Debicchi at al Advanced Materials (2018)
[4] J. Luo et al Nature vol. 563 541 2018
[5] D. Sangalli et al “Many-body perturbation theory calculations using the yambo code” Journal of Physics: Condensed Matter 2019, 31, 32
[6] G Giorgi, K Yamashita, M Palummo
The journal of physical chemistry letters 9 (19), 5891-5896 (2018)
[7] G Giorgi, K Yamashita, M Palummo
Journal of Materials Chemistry C 6 (38), 10197-10201 (2018)
[8] M. Palummo, E. Berrios, D. Varsano G. Giorgi ACS Energy Lett. 2020, 5, 457-463
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