Enhancing the carrier thermalization time in organometallic perovskites by halide mixing

Research output: Contribution to journalArticle

38 Citations (Scopus)

Abstract

Hybrid metal-organic halide perovskites have recently attracted a great deal of attention because of their interesting electronic, optical and transport properties, which make them promising materials for high-performance, low-cost solar cells. Fundamental understanding of the formation mechanisms and dynamics of photoinduced charge carriers is essential for improving the performance of perovskite solar cell devices. For example, a significant amount of absorbed solar energy is lost as a result of carrier thermalization. This energy could be harnessed by extracting hot carriers before they cool down to the band edges. Although such hot carrier collection is experimentally challenging, theoretical investigations based on time-dependent methods can guide future experimental research by providing insights into the thermalization process. Here, we perform ab initio nonadiabatic molecular dynamics simulations to study non-radiative relaxation dynamics of charge carriers in hybrid halide perovskites. We find that the carrier relaxation time can be considerably increased by mixing halogen atoms in the perovskite materials. These findings show that simple approaches could be adopted to slow down the thermalization process of hot carriers in perovskite materials.

Original languageEnglish
Pages (from-to)5219-5231
Number of pages13
JournalPhysical Chemistry Chemical Physics
Volume18
Issue number7
DOIs
Publication statusPublished - 2016

Fingerprint

Hot carriers
Organometallics
perovskites
halides
Charge carriers
Solar Energy
Halogens
Molecular Dynamics Simulation
charge carriers
Electronic properties
Relaxation time
Transport properties
Solar energy
solar cells
Molecular dynamics
Solar cells
Optical properties
Metals
solar energy
Costs and Cost Analysis

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

Cite this

@article{403152b3c69d410bba05f1c375bc931f,
title = "Enhancing the carrier thermalization time in organometallic perovskites by halide mixing",
abstract = "Hybrid metal-organic halide perovskites have recently attracted a great deal of attention because of their interesting electronic, optical and transport properties, which make them promising materials for high-performance, low-cost solar cells. Fundamental understanding of the formation mechanisms and dynamics of photoinduced charge carriers is essential for improving the performance of perovskite solar cell devices. For example, a significant amount of absorbed solar energy is lost as a result of carrier thermalization. This energy could be harnessed by extracting hot carriers before they cool down to the band edges. Although such hot carrier collection is experimentally challenging, theoretical investigations based on time-dependent methods can guide future experimental research by providing insights into the thermalization process. Here, we perform ab initio nonadiabatic molecular dynamics simulations to study non-radiative relaxation dynamics of charge carriers in hybrid halide perovskites. We find that the carrier relaxation time can be considerably increased by mixing halogen atoms in the perovskite materials. These findings show that simple approaches could be adopted to slow down the thermalization process of hot carriers in perovskite materials.",
author = "Mohamed Madjet and Akimov, {Alexey V.} and Fadwa El-Mellouhi and Golibjon Berdiyorov and Sahel Ashhab and Nouar Tabet and Sabre Kais",
year = "2016",
doi = "10.1039/c5cp06603d",
language = "English",
volume = "18",
pages = "5219--5231",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "Royal Society of Chemistry",
number = "7",

}

TY - JOUR

T1 - Enhancing the carrier thermalization time in organometallic perovskites by halide mixing

AU - Madjet, Mohamed

AU - Akimov, Alexey V.

AU - El-Mellouhi, Fadwa

AU - Berdiyorov, Golibjon

AU - Ashhab, Sahel

AU - Tabet, Nouar

AU - Kais, Sabre

PY - 2016

Y1 - 2016

N2 - Hybrid metal-organic halide perovskites have recently attracted a great deal of attention because of their interesting electronic, optical and transport properties, which make them promising materials for high-performance, low-cost solar cells. Fundamental understanding of the formation mechanisms and dynamics of photoinduced charge carriers is essential for improving the performance of perovskite solar cell devices. For example, a significant amount of absorbed solar energy is lost as a result of carrier thermalization. This energy could be harnessed by extracting hot carriers before they cool down to the band edges. Although such hot carrier collection is experimentally challenging, theoretical investigations based on time-dependent methods can guide future experimental research by providing insights into the thermalization process. Here, we perform ab initio nonadiabatic molecular dynamics simulations to study non-radiative relaxation dynamics of charge carriers in hybrid halide perovskites. We find that the carrier relaxation time can be considerably increased by mixing halogen atoms in the perovskite materials. These findings show that simple approaches could be adopted to slow down the thermalization process of hot carriers in perovskite materials.

AB - Hybrid metal-organic halide perovskites have recently attracted a great deal of attention because of their interesting electronic, optical and transport properties, which make them promising materials for high-performance, low-cost solar cells. Fundamental understanding of the formation mechanisms and dynamics of photoinduced charge carriers is essential for improving the performance of perovskite solar cell devices. For example, a significant amount of absorbed solar energy is lost as a result of carrier thermalization. This energy could be harnessed by extracting hot carriers before they cool down to the band edges. Although such hot carrier collection is experimentally challenging, theoretical investigations based on time-dependent methods can guide future experimental research by providing insights into the thermalization process. Here, we perform ab initio nonadiabatic molecular dynamics simulations to study non-radiative relaxation dynamics of charge carriers in hybrid halide perovskites. We find that the carrier relaxation time can be considerably increased by mixing halogen atoms in the perovskite materials. These findings show that simple approaches could be adopted to slow down the thermalization process of hot carriers in perovskite materials.

UR - http://www.scopus.com/inward/record.url?scp=84958213546&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84958213546&partnerID=8YFLogxK

U2 - 10.1039/c5cp06603d

DO - 10.1039/c5cp06603d

M3 - Article

VL - 18

SP - 5219

EP - 5231

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 7

ER -