Repository logo

Infoscience

  • English
  • French
Log In
Logo EPFL, École polytechnique fédérale de Lausanne

Infoscience

  • English
  • French
Log In
  1. Home
  2. Academic and Research Output
  3. Journal articles
  4. Effects of thermal disorder on the electronic structure of halide perovskites: insights from MD simulations
 
Loading...
Thumbnail Image
research article

Effects of thermal disorder on the electronic structure of halide perovskites: insights from MD simulations

Mladenovic, Marko  
•
Vukmirovic, Nenad
October 28, 2018
Physical Chemistry Chemical Physics

The effects of thermal disorder on the electronic properties of organic/inorganic halide perovskites were investigated using ab initio molecular dynamics simulations. It was generally found that band gap variations due to effects of thermal disorder are the largest in materials with the smallest lattice constant. The factors that may lead to departure from this trend include the degree of rotational and translational motion of the organic cation and the strength of its dipole. It was found that the contribution of the flexible organic part to the band gap variations is considerably smaller than the contribution of the inorganic part of the material. The results of our simulations indicate that band gap variations in halide perovskites fall within the range exhibited in inorganic semiconductors.

  • Details
  • Metrics
Type
research article
DOI
10.1039/c8cp03726d
Web of Science ID

WOS:000448345800015

Author(s)
Mladenovic, Marko  
•
Vukmirovic, Nenad
Date Issued

2018-10-28

Publisher

ROYAL SOC CHEMISTRY

Published in
Physical Chemistry Chemical Physics
Volume

20

Issue

40

Start page

25693

End page

25700

Subjects

Chemistry, Physical

•

Physics, Atomic, Molecular & Chemical

•

Chemistry

•

Physics

•

methylammonium lead iodide

•

organic cations

•

hybrid perovskites

•

solar-cells

•

dynamics

•

1st-principles

•

ch3nh3pbi3

•

mobilities

•

rotation

•

phonons

Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
ISIC  
Available on Infoscience
December 13, 2018
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/152495
Logo EPFL, École polytechnique fédérale de Lausanne
  • Contact
  • infoscience@epfl.ch

  • Follow us on Facebook
  • Follow us on Instagram
  • Follow us on LinkedIn
  • Follow us on X
  • Follow us on Youtube
AccessibilityLegal noticePrivacy policyCookie settingsEnd User AgreementGet helpFeedback

Infoscience is a service managed and provided by the Library and IT Services of EPFL. © EPFL, tous droits réservés