Computational Modelling of Defect Chemistry of Tin Halide Perovskites for Solar Cells Applications
Damiano Ricciarelli a b, Daniele Meggiolaro a, Filippo De Angelis a b
a Computational Laboratory for Hybrid/Organic Photovoltaic (CLHYO), Istituto CNR di Scienze e Tecnologie Molecolari (ISTM-CNR), Via Elce di Sotto 8, 06123 Perugia, Italy
b Dipartimento di Chimica, Biologia e Biotecnologie, Universita' di Perugia, Via Elce di Sotto, 8, Perugia PG, 06123
Proceedings of International Conference on Hybrid and Organic Photovoltaics (HOPV19)
Roma, Italy, 2019 May 12th - 15th
Organizers: Prashant Kamat, Filippo De Angelis and Aldo Di Carlo
Poster, Damiano Ricciarelli, 159
Publication date: 11th February 2019

Metal-halide perovskites are outstanding materials for photovoltaics (PV) due to their high absorption coefficient, low exciton binding energy and long lifetime of the photo-generated charge carriers [1]. However, one of the main drawbacks of these materials rely on the toxicity of the metal lead.

The efficiency of perovskites solar cells is strongly affected by the presence of defects in the lattice such as vacancies, interstitials and antisites, which may act as recombination centers by trapping photogenerated carriers and promoting the recombination of the carrier of opposite charge on the center [2].

Lot of effort was made in the last year in order to understand the defect chemistry of lead halides perovskites [3]. Due to growing interest in lead-free materials, here we investigate the defect chemistry of tin perovskites MASnI3 by using Density Functional Theory (DFT) methods and hybrid functional, i.e. HSE by including spin-orbit coupling corrections, with plane-waves basis set and pseudopotentials [4].

The defects chemistry of MASnI3 will be discussed with emphasis on the stability of defects and their charge trapping properties by the analysis of the defects formation energies in different conditions of growth of the perovskites and the relative thermodynamic ionization levels. Furthermore, a possible mechanism leading to the p self-doping in the perovskites and associated to the high stability of tin vacancies in the material is provided.[5]




1. Stranks, Samuel D., and Henry J. Snaith. "Metal-halide perovskites for photovoltaic and light-emitting devices." Nature nanotechnology 2015, 10.5 , 391.

2. Shockley, William, and Hans J. Queisser. "Detailed balance limit of efficiency of p‐n junction solar cells." Journal of applied physics 1961, 32.3, 510-519.

3. Meggiolaro, Daniele, et al. "Iodine chemistry determines the defect tolerance of lead-halide perovskites." Energy & Environmental Science 2018, 18, 702-713.

4. Giannozzi, Paolo, et al. "QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials." Journal of physics: Condensed matter 2009, 21.39, 395502.

5. Shao, Shuyan, et al. "Highly Reproducible Sn‐Based Hybrid Perovskite Solar Cells with 9% Efficiency." Advanced Energy Materials 2018, 8.4 ,1702019.


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