Exploring the origin of ultralow thermal conductivity in layered BiOCuSe

Saha, SK (2015) Exploring the origin of ultralow thermal conductivity in layered BiOCuSe. In: PHYSICAL REVIEW B, 92 (4).

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Abstract

Using first-principles density functional theory calculations, a systematic study of the lattice dynamics and related (e.g., dielectric and anharmonic) properties of BiOCuSe (bismuth-copper oxyselenide), along with a comparison with its isostructural analog LaOCuSe, is performed to find the origin of the ultralow thermal conductivity. in BiOCuSe. From the marked differences in some of these properties of the two materials, the reasons why BiOCuSe is a better thermal insulator than LaOCuSe are elucidated. For this class of oxychalcogenide thermoelectrics, phonon frequencies with symmetries, characters, spectroscopic activities, displacement patterns, and pressure coefficients of different zone-center modes, dielectric constants, dynamical charges, and phonon and Gruneisen dispersions are also determined.

Item Type:	Journal Article
Publication:	PHYSICAL REVIEW B
Publisher:	AMER PHYSICAL SOC
Additional Information:	Copy right for this article belongs to the AMER PHYSICAL SOC, ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
Department/Centre:	Division of Physical & Mathematical Sciences > Physics
Date Deposited:	11 Aug 2015 06:50
Last Modified:	11 Aug 2015 06:50
URI:	http://eprints.iisc.ac.in/id/eprint/52062

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