Importance of the Hubbard correction on the thermal conductivity calculation of strongly correlated materials: a case study of ZnO

The wide bandgap semiconductor, ZnO, has gained interest recently as a promising option for use in power electronics such as thermoelectric and piezoelectric generators, as well as optoelectronic devices. Though much work has been done to improve its electronic properties, relatively little is known...

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Bibliographic Details
Published in:Scientific reports 2016-11, Vol.6 (1), p.36875-36875, Article 36875
Main Authors: Consiglio, Anthony, Tian, Zhiting
Format: Article
Language:English
Subjects:
639/301/1034/1037
639/4077/4107
639/766/119/1000
639/766/119/995
639/925/357/995
Heat conductivity
Humanities and Social Sciences
multidisciplinary
Science
Thermal conductivity
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Summary:The wide bandgap semiconductor, ZnO, has gained interest recently as a promising option for use in power electronics such as thermoelectric and piezoelectric generators, as well as optoelectronic devices. Though much work has been done to improve its electronic properties, relatively little is known of its thermal transport properties with large variations in measured thermal conductivity. In this study, we examine the effects of a Hubbard corrected energy functional on the lattice thermal conductivity of wurtzite ZnO calculated using density functional theory and an iterative solution to the Boltzmann transport equation. Showing good agreement with existing experimental measurements, and with a detailed analysis of the mode-dependence and phonon properties, the results from this study highlight the importance of the Hubbard correction in calculations of thermal transport properties of materials with strongly correlated electron systems.
ISSN:2045-2322
2045-2322
DOI:10.1038/srep36875