MRS Meetings and Events


EN05.10.03 2023 MRS Fall Meeting

Interstitial Defect Relaxation DFT Study of Lead Halide Perovskites

When and Where

Nov 29, 2023
8:00pm - 10:00pm

Hynes, Level 1, Hall A



Kumar Miskin1,Paulette Clancy1

Johns Hopkins University1


Kumar Miskin1,Paulette Clancy1

Johns Hopkins University1
Perovskite solar cells have garnered a lot of attention in the last decade. The efficiency obtained for solar cells using metal halide perovskites (MHP) have exceeded 22%. A major reason for this is the high carrier lifetimes in these materials [1]. These high efficiencies have been obtained despite relatively high defect densities as compared to those in Silicon solar cells, giving rise to an appreciation of high defect-tolerance in MHPs. Polycrystalline films made using metal halide perovskites can exhibit high defect densities of (10<sup>15</sup> − 10<sup>16</sup> per ����<sup>3</sup>), with minimal effect on efficiency. However, the origin of this tolerance is still a matter of active research. Halide defects (vacancies and interstitials) are some of the most common defects in perovskites. This is due to low defect formation energy in these systems. DFT studies exist to quantify the formation energies of halide defects [2]. Our work will study the relaxation of these interstitials back to their lattice site using DFT (Quantum Espresso). The recombination pathway as well as the activation energy for this relaxation will help us better understand how these defects affect the recombination time for photogenerated carriers. The pathway to relaxation can be estimated using Nudged Elastic Band calculations (NEB).<br/><br/>Funding Acknoledgements:<br/>PC acknowledges support from the U.S. Department of Energy (DOE), Basic Energy Sciences (BES), under award DE-SC0022305. Kumar Miskin thanks Johns Hopkins University for his support. The authors acknowledge the support afforded by access to the computing facilities at the petascale Advanced Research Computing at Hopkins (ARCH) facility (, supported by the National Science Foundation (NSF), Grant Number OAC 1920103, for providing the extensive computational resources needed here. Partial funding for the infrastructure for ARCH was originally provided by the State of Maryland.<br/><br/>References:<br/>1. Wehrenfennig, C.; Eperon, G. E.; Johnston, M. B.; Snaith, H. J.; Herz, L. M. High Charge Carrier Mobilities and Lifetimes in Organolead Trihalide Perovskites. Adv. Mater. 2014, 26, 1584−1589.<br/>2. Meggiolaro, D.; De Angelis, F. First-Principles Modeling of Defects in Lead Halide Perovskites: Best Practices and Open Issues. ACS Energy Lett. 2018, 3 (9), 2206– 2222


defects | perovskites

Symposium Organizers

Marina Leite, University of California, Davis
Lina Quan, Virginia Institute of Technology
Samuel Stranks, University of Cambridge
Ni Zhao, Chinese University of Hong Kong

Symposium Support

Enli Technology Co., LTD

APL Energy | AIP Publishing

Session Chairs

So Min Park
Lina Quan

In this Session

Interstitial Defect Relaxation DFT Study of Lead Halide Perovskites

Water-Assisted Morphology and Crystal Engineering of Hybrid Organic-Inorganic Halide Perovskite: Implications for Optoelectronic Properties

Self-Leveling Inks for Engineering Large Area Uniformity in High-Performance Flexography-Printed Perovskite Solar Cells

Towards Highly Efficient Fully Evaporated Perovskite/Si Tandem Solar Cells

The Outstanding Role of Dielectricity in Hybrid Solar Cell Absorbers

Controlling The Crystallization of Pure Bromide Quasi-2-Dimensional Perovskite Crystals for High Efficiency Pure-Blue Light-Emitting Diodes

Compositional Engineering of Single-Crystal Perovskite for Highly Efficient Photovoltaics

Atomistic Origin of Transparent Absorption Spectra of Halide Perovskites

Exploring a Novel Family of Conjugated Polymers for High Efficiency and Thermally Stable Perovskite Solar Cells

Charge Transfer Doping of Ruddlesden–Popper Metal–Halide Perovskites via Bulk Incorporation of Organic Molecular Dopants

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Publishing Alliance

MRS publishes with Springer Nature