Tuning charge carrier dynamics through spacer cation functionalization in layered halide perovskites: an ab initio quantum dynamics study

Nayak, Pabitra Kumar; Ghosh, Dibyajyoti

doi:10.1039/d3tc00331k

Tuning charge carrier dynamics through spacer cation functionalization in layered halide perovskites: an ab initio quantum dynamics study

Journal Article · Mon Feb 13 00:00:00 EST 2023 · Journal of Materials Chemistry C

DOI:https://doi.org/10.1039/d3tc00331k· OSTI ID:2422555

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Indian Institute of Technology, New Delhi, DL (India)

Dion–Jacobson (DJ) phase two-dimensional (2D) hybrid halide perovskites are promising for environmentally stable optoelectronic device applications due to their attractive photophysical properties, including long charge carrier lifetime and partially suppressed non-radiative losses. However, the atomistic details of the structure–property relationship are severely limited, which substantially restricts the strategic materials designed for these layered halide perovskites (LHPs). Here, we combine nonadiabatic molecular dynamics and time-domain density functional theory to understand the effects of spacer cation functionalization on the ground and excited-state charge carrier dynamics in DJ phase LHPs. Our in-depth study reveals that the fluorination of spacer cations considerably restricts the thermal motions of LHPs at ambient conditions. The compact structure weakens the overall electron–phonon interactions and reduces the thermal fluctuations of the band edges in real-time. These dynamic modifications partially mitigate the non-radiative recombination, prolonging the lifetime of photogenerated charge carriers. The suppressed carrier loss mechanism strongly suggests that the fluorinated spacer cation-based LHPs would exhibit enhanced performance as optoelectronic materials. These systematic simulations of excited state carrier dynamics elaborate that chemically viable functionalization of the spacer cations is a robust approach to improve the photophysical properties of 2D halide perovskites strategically. These insights also guide us to propose a few potential strategies to design highly beneficial spacer cations of LHPs that can be introduced in next-generation optoelectronic devices.

View Accepted Manuscript (DOE)

Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States). Center for Integrated Nanotechnologies (CINT)

Sponsoring Organization:: Indian Institute of Technology; USDOE; USDOE Office of Science (SC)

Grant/Contract Number:: 89233218CNA000001; NA0003525

OSTI ID:: 2422555

Alternate ID(s):: OSTI ID: 1959254

Journal Information:: Journal of Materials Chemistry C, Journal Name: Journal of Materials Chemistry C Journal Issue: 10 Vol. 11; ISSN JMCCCX; ISSN 2050-7526

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Quantum Zeno Effect Rationalizes the Phonon Bottleneck in Semiconductor Quantum Dots Kilina, Svetlana V.; Neukirch, Amanda J.; Habenicht, Bradley F. Physical Review Letters, Vol. 110, Issue 18 https://doi.org/10.1103/PhysRevLett.110.180404	journal	May 2013
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Relationship between Quantum Decoherence Times and Solvation Dynamics in Condensed Phase Chemical Systems Prezhdo, Oleg V.; Rossky, Peter J. Physical Review Letters, Vol. 81, Issue 24 https://doi.org/10.1103/PhysRevLett.81.5294	journal	December 1998
Trajectory Surface Hopping in the Time-Dependent Kohn-Sham Approach for Electron-Nuclear Dynamics Craig, Colleen F.; Duncan, Walter R.; Prezhdo, Oleg V. Physical Review Letters, Vol. 95, Issue 16 https://doi.org/10.1103/PhysRevLett.95.163001	journal	October 2005
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data Momma, Koichi; Izumi, Fujio Journal of Applied Crystallography, Vol. 44, Issue 6 https://doi.org/10.1107/S0021889811038970	journal	October 2011
Advances in Dion-Jacobson phase two-dimensional metal halide perovskite solar cells Niu, Tianqi; Xue, Qifan; Yip, Hin-Lap Nanophotonics, Vol. 10, Issue 8 https://doi.org/10.1515/nanoph-2021-0052	journal	April 2021

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