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Perspective: theory and simulation of hybrid halide perovskites

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Title: Perspective: theory and simulation of hybrid halide perovskites
Authors: Whalley, LD
Frost, JM
Jung, YK
Walsh, A
Item 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.
Issue Date: 8-Jun-2017
Date of Acceptance: 17-May-2017
URI: http://hdl.handle.net/10044/1/48601
DOI: https://dx.doi.org/10.1063/1.4984964
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/Funder: The Royal Society
Funder's Grant Number: UF150657
Keywords: 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
Appears in Collections:Materials
Faculty of Engineering