NDLI: Lone pair electrons minimize lattice thermal conductivity

Content Provider	Royal Society of Chemistry (RSC)
Author	Heremans, Joseph P. Nielsen, Michele D. Ozolins, Vidvuds
Copyright Year	2013
Abstract	As over 93% of the world's energy comes from thermal processes, new materials that maximize heat transfer or minimize heat waste are crucial to improving efficiency. Here we focus on fully dense electrical insulators at the low end of the spectrum of lattice thermal conductivity κL. We present an experimentally validated predictive tool that shows how the high deformability of lone-pair electron charge density can limit κL in crystalline materials. Using first-principles density-functional theory (DFT) calculations, we predict that several ABX2 (groups I–V–VI2) compounds based on the rocksalt structure develop soft phonon modes due to the strong hybridization and repulsion between the lone-pair electrons of the group V cations and the valence p orbitals of group VI anions. In many cases, this creates lattice instabilities and the compounds either do not exist or crystallize in a different structure. Marginally stable ABX2 compounds have anharmonic bonds that result in strong phonon–phonon interactions. We show experimentally how these can reduce κL to the amorphous limit.
Starting Page	570
Ending Page	578
Page Count	9
File Format	HTM / HTML PDF
ISSN	17545692
Volume Number	6
Issue Number	2
Journal	Energy & Environmental Science
DOI	10.1039/c2ee23391f
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Heat transfer Crystal structure Thermal conductivity Elementary charge Density functional theory Cubic crystal system Phonon
Content Type	Text
Resource Type	Article
Subject	Environmental Chemistry Pollution Renewable Energy, Sustainability and the Environment Nuclear Energy and Engineering

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