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Thermal Properties of β-Ga2O3 fromFirst Principles

Published online by Cambridge University Press:  06 January 2016

Marco D. Santia,
Nandan Tandon and
J. D. Albrecht
Marco D. Santia*
Affiliation:
Department of Electrical and Computer Engineering. Michigan State University, East Lansing, MI 48823, USA.
Nandan Tandon
Affiliation:
Department of Electrical and Computer Engineering. Michigan State University, East Lansing, MI 48823, USA.
J. D. Albrecht
Affiliation:
Department of Electrical and Computer Engineering. Michigan State University, East Lansing, MI 48823, USA.
*
*(Email: santiama@msu.edu)
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Abstract

The thermal conductivity, bulk modulus, thermal expansion and heat capacity forbulk β-Ga2O3 are calculated from latticedynamics using both a quasi-harmonic approximation and an anharmonicforce-constant approach involving a solution of the linearized Boltzmanntransport equation. The role of anharmonicity inβ-Ga2O3 is determined to be small, whichleads to the weak volume dependence of the calculated thermal conductivity. Thenegligible anharmonic contribution to the overall thermal conductivity isconsistent with both thermal expansion measurements and also with comparisonsbetween the quasi-harmonic and anharmonic methods. Phonon-mode-dependentGrüneisen parameters are found to be weakly dependent on temperature.Negative values of the mode Grüneisen parameters are found for certainlow energy optical modes, but their net effect on the overall thermal expansionis insignificant. Bulk modulus as well as heat capacity are also given and foundto be in agreement with experimental results.

Keywords

thermal conductivitysemiconductingsimulation

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Type
Articles
Information
MRS Advances , Volume 1 , Issue 2: Energy and Sustainability , 2016, pp. 109 - 114
Copyright
Copyright © Materials Research Society 2016 

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References

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