Lattice Expansion in Hybrid Perovskites: Effect on Optoelectronic Properties and Charge Carrier Dynamics
Abstract
Hybrid halide perovskites frequently undergo structural expansion which significantly affects their electronic properties and in particular charge carrier dynamics. Various stimuli such as residual strain, light illumination, compositional engineering may deform the soft lattices of these materials. It is essential to atomistically model how geometric changes modify electronic characteristics important for applications such as light harvesting or lighting. Using ab initio simulations, here we investigate the structural dynamics and optoelectronic properties of FAPbI3 under tensile strain. The applied strain leads to elongation of the Pb-I bonds and a reduction of PbI6 octahedra tilting, which manifests as a blue-shifts in band gaps. Nonadiabatic molecular dynamics simulations further reveal that charge carrier recombination rates moderately slow down in these expanded lattices. Complex influences of lattice dynamics on elastic and inelastic electron-phonon scattering results in longer carrier lifetime which is advantageous for efficient solar cells. By providing detailed information on the structure-property relationships, this work emphasizes the role of controlled lattice expansion on enhancing the electronic functionalities of hybrid perovskites.
- Authors:
-
[1];
[3];
[4];
[1];
[1]
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore (India)
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Univ. of Electronic Science and Technology of China, Chengdu (China)
- Univ. of Southern California, Los Angeles, CA (United States)
- Publication Date:
- Research Org.:
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1558980
- Report Number(s):
- LA-UR-19-26501
Journal ID: ISSN 1948-7185
- Grant/Contract Number:
- 89233218CNA000001
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Physical Chemistry Letters
- Additional Journal Information:
- Journal Volume: 10; Journal Issue: 17; Journal ID: ISSN 1948-7185
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; Hybrid halide perovskites; solar cells; optoelectronics; charge carrier dynamics
Citation Formats
Ghosh, Dibyajyoti, Acharya, Debdipto, Zhou, Liujiang, Nie, Wanyi, Prezhdo, Oleg V., Tretiak, Sergei, and Neukirch, Amanda J. Lattice Expansion in Hybrid Perovskites: Effect on Optoelectronic Properties and Charge Carrier Dynamics. United States: N. p., 2019.
Web. doi:10.1021/acs.jpclett.9b02020.
Ghosh, Dibyajyoti, Acharya, Debdipto, Zhou, Liujiang, Nie, Wanyi, Prezhdo, Oleg V., Tretiak, Sergei, & Neukirch, Amanda J. Lattice Expansion in Hybrid Perovskites: Effect on Optoelectronic Properties and Charge Carrier Dynamics. United States. https://doi.org/10.1021/acs.jpclett.9b02020
Ghosh, Dibyajyoti, Acharya, Debdipto, Zhou, Liujiang, Nie, Wanyi, Prezhdo, Oleg V., Tretiak, Sergei, and Neukirch, Amanda J. Tue .
"Lattice Expansion in Hybrid Perovskites: Effect on Optoelectronic Properties and Charge Carrier Dynamics". United States. https://doi.org/10.1021/acs.jpclett.9b02020. https://www.osti.gov/servlets/purl/1558980.
@article{osti_1558980,
title = {Lattice Expansion in Hybrid Perovskites: Effect on Optoelectronic Properties and Charge Carrier Dynamics},
author = {Ghosh, Dibyajyoti and Acharya, Debdipto and Zhou, Liujiang and Nie, Wanyi and Prezhdo, Oleg V. and Tretiak, Sergei and Neukirch, Amanda J.},
abstractNote = {Hybrid halide perovskites frequently undergo structural expansion which significantly affects their electronic properties and in particular charge carrier dynamics. Various stimuli such as residual strain, light illumination, compositional engineering may deform the soft lattices of these materials. It is essential to atomistically model how geometric changes modify electronic characteristics important for applications such as light harvesting or lighting. Using ab initio simulations, here we investigate the structural dynamics and optoelectronic properties of FAPbI3 under tensile strain. The applied strain leads to elongation of the Pb-I bonds and a reduction of PbI6 octahedra tilting, which manifests as a blue-shifts in band gaps. Nonadiabatic molecular dynamics simulations further reveal that charge carrier recombination rates moderately slow down in these expanded lattices. Complex influences of lattice dynamics on elastic and inelastic electron-phonon scattering results in longer carrier lifetime which is advantageous for efficient solar cells. By providing detailed information on the structure-property relationships, this work emphasizes the role of controlled lattice expansion on enhancing the electronic functionalities of hybrid perovskites.},
doi = {10.1021/acs.jpclett.9b02020},
journal = {Journal of Physical Chemistry Letters},
number = 17,
volume = 10,
place = {United States},
year = {2019},
month = {8}
}
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Figures / Tables:
Figure 1: Effect of lattice expansion on structure of FAPbI3. Relative changes in (a) lattice volume, (b) averaged Pb-I bond lengths and (c) Pb-I-Pb angles averaged over three Cartesian planes. The corresponding absolute values are shown in SI, Fig. S4a-c.
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