The origin of broadband blue emission in zero-dimensional organic lead iodine perovskites: A first-principles study DOI
Jieyao Tan, Xingxing Jiang, Dongyu Liu

et al.

The Journal of Chemical Physics, Journal Year: 2024, Volume and Issue: 161(14)

Published: Oct. 8, 2024

Broadband blue emission in zero-dimensional perovskites has received considerable attention, which is very important for the realization of stable blue-light emitters; however, underlying formation mechanism remains unclear. Based on first-principles calculations, we have systematically studied self-trapped excitons (STEs) behavior and luminescence properties 0D-(DMA)4PbI6 perovskite. Our calculations show that there a significant difference between intrinsic STE (∼2.51 eV) experimental observations (∼2.70 eV). In contrast, found iodine vacancy (VI) energetically accessible exhibits shallow charge transition level at ∼2.69 eV (0/+1) above valence band maximum, provides initial local well STEs formation. Moreover, low electronic dimension synergistic Jahn–Teller distortion facilitates extrinsic self-trapping. Further excited state structure analysis configuration coordinate diagram confirmed broadband origin VI-induced instead STEs. Therefore, our simulation results rationalize phenomena provide insights into low-dimensional perovskite systems.

Language: Английский

Efficient charge separation at localized 2D ferroelectric domains in perovskite solar cells DOI Creative Commons

Jihoo Lim,

Seungmin Lee,

Hongjae Shim

et al.

Energy & Environmental Science, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 1, 2025

Ferroelectric properties can be utilized for efficient charge carrier separation by spontaneous electric polarization.

Language: Английский

Citations

0
Enhancement of hole capture and water dissociation on rutile TiO2(110) by intermolecular hydrogen bonding: time-domain ab initio study DOI
Yitong Zhang, Cheng Cheng, Yifan Wu

et al.

Journal of Materials Chemistry A, Journal Year: 2024, Volume and Issue: 12(38), P. 26178 - 26187

Published: Jan. 1, 2024

Enhanced intermolecular hydrogen bonds accelerate photogenerated hole capture and water dissociation.

Language: Английский

Citations

3
Identifying Rare Events in Quantum Molecular Dynamics of Nanomaterials with Outlier Detection Indices DOI Creative Commons
Bipeng Wang, Dongyu Liu, Yifan Wu

et al.

The Journal of Physical Chemistry Letters, Journal Year: 2024, Volume and Issue: 15(41), P. 10384 - 10391

Published: Oct. 7, 2024

Nanoscale and condensed matter systems evolve on multiple length- time-scales, rare events such as local phase transformation, ion segregation, defect migration, interface reconstruction, grain boundary sliding can have a profound influence material properties. We demonstrate how outlier detection indices be used to identify in machine-learning based, high-dimensional molecular dynamics (MD) simulations. Designed order data-points from typical untypical, the enable one capture atomic that are hard detect otherwise. approach with nanosecond MD simulation of metal halide perovskite is extensively studied for solar energy optoelectronic applications. The method captures initial spontaneous fluctuation half later, both giving rise persistent deep electronic trap states impact charge carrier lifetime transport performance. offers generalizable simple identifying complex matter, molecular, nanoscale systems.

Language: Английский

Citations

1
Wave Function Localization Reduces the Bandgap of Disordered Double Perovskite Cs2AgBiBr6 DOI
Dongyu Liu,

Bayan Amer Abzakh,

Elena A. Kazakova

et al.

The Journal of Physical Chemistry Letters, Journal Year: 2024, Volume and Issue: 15(45), P. 11268 - 11274

Published: Nov. 4, 2024

Double perovskite Cs

Language: Английский

Citations

1
The origin of broadband blue emission in zero-dimensional organic lead iodine perovskites: A first-principles study DOI
Jieyao Tan, Xingxing Jiang, Dongyu Liu

et al.

The Journal of Chemical Physics, Journal Year: 2024, Volume and Issue: 161(14)

Published: Oct. 8, 2024

Broadband blue emission in zero-dimensional perovskites has received considerable attention, which is very important for the realization of stable blue-light emitters; however, underlying formation mechanism remains unclear. Based on first-principles calculations, we have systematically studied self-trapped excitons (STEs) behavior and luminescence properties 0D-(DMA)4PbI6 perovskite. Our calculations show that there a significant difference between intrinsic STE (∼2.51 eV) experimental observations (∼2.70 eV). In contrast, found iodine vacancy (VI) energetically accessible exhibits shallow charge transition level at ∼2.69 eV (0/+1) above valence band maximum, provides initial local well STEs formation. Moreover, low electronic dimension synergistic Jahn–Teller distortion facilitates extrinsic self-trapping. Further excited state structure analysis configuration coordinate diagram confirmed broadband origin VI-induced instead STEs. Therefore, our simulation results rationalize phenomena provide insights into low-dimensional perovskite systems.

Language: Английский

Citations

0