Imperial College London
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Dr Jarvist Moore Frost

Faculty of Natural Sciences, Department of Chemistry

Royal Society URF (Lecturer)
 
 
 
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Contact

 

jarvist.frost Website

 
 
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Location

 

601FMolecular Sciences Research HubWhite City Campus

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Summary

 

Publications

Citation

BibTex format

@article{Whalley:2017:10.1063/1.4984964,
author = {Whalley, LD and Frost, JM and Jung, YK and Walsh, A},
doi = {10.1063/1.4984964},
journal = {Journal of Chemical Physics},
title = {Perspective: theory and simulation of hybrid halide perovskites},
url = {http://dx.doi.org/10.1063/1.4984964},
volume = {146},
year = {2017}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - 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.
AU  - Whalley,LD
AU  - Frost,JM
AU  - Jung,YK
AU  - Walsh,A
DO  - 10.1063/1.4984964
PY  - 2017///
SN  - 1089-7690
TI  - Perspective: theory and simulation of hybrid halide perovskites
T2  - Journal of Chemical Physics
UR  - http://dx.doi.org/10.1063/1.4984964
UR  - http://hdl.handle.net/10044/1/48601
VL  - 146
ER  -
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