63^rd ANNUAL CONFERENCE OF THE SA INSTITUTE OF PHYSICS

Lattice thermal conductivity of bulk PtSe₂ and PtTe₂

28 Jun 2018, 15:00

2h

Poster Presentation Track A - Physics of Condensed Matter and Materials Poster Session 2

Speaker

Mr Hamza Mohammed (University of Witwatersrand)

Description

Thermoelectric devices can play a role in efficiently using available energy by converting heat produced by a wide range of devices into electricity. Low lattice thermal conductivity is a requirement for efficient thermoelectric devices and layered materials offer potential in reducing the lattice thermal conductivity perpendicular to the layers. We present density functional theory calculations of the structural and thermal properties of layered platinum dichalcogenides PtSe₂ and PtTe₂ compounds in the CdI₂ structure, space group P3̄m1. Phonon and elastic constants calculations confirm that the compounds are dynamically and mechanically stable. Lattice thermal conductivities were calculated within the single-mode relaxation-time approximation of the linearised phonon Boltzmann equation. We found that at the room temperature, the in-plane lattice thermal conductivities for PtSe₂ and PtTe₂ are 9.33 and 6.54

Wm^-1

K^-1

, while perpendicular to the plane they are 2.06 and 1.8

Wm^-1

K^-1

, respectively. The out-of-plane thermal conductivities confirm that further investigation of PtSe₂ and PtTe₂ as thermoelectric materials is necessary.

Supervisor details<br><b>If not a student, type N/A.</b><br>Student abstract submision<br>requires supervisor permission:<br>please give their name,<br> institution and email address.

Daniel P. Joubert
University of the Witwatersrand, Johannesburg, Wits 2050,
daniel.joubert2@wits.ac.za

Peer reviewing

Paper

Accepted on 14 May 2019 by Japie Engelbrecht

Paper files:

• Revised_2.pdf
• Correction_of_report_on_Manuscript_ID_52.pdf