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Perspective: theory and simulation of hybrid halide perovskites
File(s)
1%2E4984964.pdf (8.54 MB)
Published version
Author(s)
Whalley, LD
Frost, JM
Jung, YK
Walsh, A
Type
Journal Article
Abstract
Organic-inorganic halide perovskites present a number of challenges for first-principles atomistic materials modeling. Such “plastic crystals” feature dynamic processes across multiple length and time scales. These include the following: (i) transport of slow ions and fast electrons; (ii) highly anharmonic lattice dynamics with short phonon lifetimes; (iii) local symmetry breaking of the average crystallographic space group; (iv) strong relativistic (spin-orbit coupling) effects on the electronic band structure; and (v) thermodynamic metastability and rapid chemical breakdown. These issues, which affect the operation of solar cells, are outlined in this perspective. We also discuss general guidelines for performing quantitative and predictive simulations of these materials, which are relevant to metal-organic frameworks and other hybrid semiconducting, dielectric and ferroelectric compounds.
Date Issued
2017-06-08
Date Acceptance
2017-05-17
Citation
Journal of Chemical Physics, 2017, 146
URI
DOI
ISSN
1089-7690
Publisher
AIP Publishing
Journal / Book Title
Journal of Chemical Physics
Volume
146
Copyright Statement
© 2017 Author(s). All article content, except where otherwise noted, is licensed under
a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
[http://dx.doi.org/10.1063/1.4984964]
Sponsor
The Royal Society
Grant Number
UF150657
Subjects
Science & Technology
Physical Sciences
Chemistry, Physical
Physics, Atomic, Molecular & Chemical
Chemistry
Physics
METHYLAMMONIUM LEAD IODIDE
ORGANIC-INORGANIC PEROVSKITES
SOLAR-CELL APPLICATIONS
CH3NH3PBI3 PEROVSKITE
ELECTRONIC-PROPERTIES
THERMAL TRANSPORT
PHASE-TRANSITIONS
CARRIER LIFETIME
ROOM-TEMPERATURE
HIGH-PERFORMANCE
Chemical Physics
02 Physical Sciences
03 Chemical Sciences
09 Engineering
Publication Status
Published
Article Number
220901