Related Experiment Video
Updated: Jan 13, 2026
Close-Space Sublimation-Deposited Ultra-Thin CdSeTe/CdTe Solar Cells for Enhanced Short-Circuit Current Density and Photoluminescence
Published on: March 6, 2020
Cation Disorder Tailors Electron-Phonon Coupling and Prolongs the Hot Carrier Lifetime in Cs2AgInX6 Double
Qinglin Zhang1, Junjie Zhou1, Peigeng Huang1
1Guangdong Provincial Key Laboratory of Information Photonics Technology, Guangdong Provincial Key Laboratory of Functional Soft Condensed Matter, School of Materials and Energy, Guangdong University of Technology, Guangzhou 510006, China.
Abstract:
B-site cation disorder, which has been proven to have significant influence on optoelectronic properties, usually occurs in halide double perovskites. Through first-principles calculations and non-adiabatic molecular dynamics simulations, we systematically elucidate the effects of cation disorder on the optoelectronic and carrier dynamics properties of Cs2AgInCl6 double perovskites. Our results reveal that cation disorder induces defect-dominated band edges, leading to significant band gap reduction and the absence of deep-level defects. Despite more low-frequency phonons interacting with electrons, the non-adiabatic coupling shows only a slight enhancement due to compensating effects from increased interband energy gaps and spatial decoupling of band-edge wave functions. Our results also reveal that hot carrier cooling dynamics are slowed in the case of cation disordering. This work provides fundamental insights into how cation disorder regulates the defect properties and carrier dynamics in lead-free halide double perovskites, offering valuable guidance for future applications.
Related Concept Videos
02:58Crystal Field Theory - Octahedral Complexes
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
02:46Crystal Field Theory - Tetrahedral and Square Planar Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
02:42Valence Bond Theory
01:27π Electron Effects on Chemical Shift: Overview
01:27Biasing of Metal-Semiconductor Junctions
In Schottky junctions, where the semiconductor is n-type, applying a positive voltage to the metal relative to the semiconductor reduces its Fermi...
02:42Ionic Crystal Structures
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...