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{Yang:2020:10.1063/1.5131575,
author = {Yang, RX and Skelton, JM and da, Silva EL and Frost, JM and Walsh, A},
doi = {10.1063/1.5131575},
journal = {Journal of Chemical Physics},
pages = {024703--1--024703--9},
title = {Assessment of dynamic structural instabilities across 24 cubic inorganic halide perovskites},
url = {http://dx.doi.org/10.1063/1.5131575},
volume = {152},
year = {2020}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - Metal halide perovskites are promising candidates for next-generation photovoltaic and optoelectronic applications. The flexible nature of the octahedral network introduces complexity when understanding their physical behavior. It has been shown that these materials are prone to decomposition and phase competition, and the local crystal structure often deviates from the average space group symmetry. To make stable phase-pure perovskites, understanding their structure–composition relations is of central importance. We demonstrate, from lattice dynamics calculations, that the 24 inorganic perovskites ABX3 (A = Cs, Rb; B = Ge, Sn, Pb; X = F, Cl, Br, I) exhibit instabilities in their cubic phase. These instabilities include cation displacements, octahedral tilting, and Jahn-Teller distortions. The magnitudes of the instabilities vary depending on the chemical identity and ionic radii of the composition. The tilting instabilities are energetically dominant and reduce as the tolerance factor increases, whereas cation displacements and Jahn-Teller type distortions depend on the interactions between the constituent ions. We further considered representative tetragonal, orthorhombic, and monoclinic perovskite phases to obtain phonon-stable structures for each composition. This work provides insights into the thermodynamic driving force of the instabilities and will help guide computer simulations and experimental synthesis in material screening.
AU  - Yang,RX
AU  - Skelton,JM
AU  - da,Silva EL
AU  - Frost,JM
AU  - Walsh,A
DO  - 10.1063/1.5131575
EP  - 1
PY  - 2020///
SN  - 0021-9606
SP  - 024703
TI  - Assessment of dynamic structural instabilities across 24 cubic inorganic halide perovskites
T2  - Journal of Chemical Physics
UR  - http://dx.doi.org/10.1063/1.5131575
UR  - http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000539056900003&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
UR  - https://aip.scitation.org/doi/10.1063/1.5131575
UR  - http://hdl.handle.net/10044/1/84275
VL  - 152
ER  -
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