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DFT based study on structural stability and transport properties of Sr3AsN: A potential thermoelectric material

Published online by Cambridge University Press:  29 April 2019

Enamul Haque Open the ORCID record for Enamul Haque [Opens in a new window]  and
M. Anwar Hossain
Enamul Haque*
Affiliation:
Department of Physics, Mawlana Bhashani Science and Technology University, Santosh, Tangail-1902, Bangladesh
M. Anwar Hossain
Affiliation:
Department of Physics, Mawlana Bhashani Science and Technology University, Santosh, Tangail-1902, Bangladesh
*
a)Address all correspondence to this author. e-mail: enamul.phy15@yahoo.com
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Abstract

Antiperovskite materials are of high research interest because of their unusual physical properties and technological applications. Here, we report the structural stability and transport properties of Sr3AsN from first-principles study. The calculated equilibrium lattice parameters are in good agreement with the available data. We find that Sr3AsN is mechanically, energetically and dynamically stable at ambient conditions. Our calculated electronic structure indicates that it is a direct band gap semiconductor, with a band gap value ∼1.2 eV. Sr-4d and N-2p orbitals predominantly contribute to the formation of the direct band gap. The calculated Seebeck coefficient of Sr3AsN is high (298 μV/K at 300 K), while the lattice thermal conductivity is comparatively low (1.73 W/m K). The considerable mass difference between Sr, As, and N gives rise to an intense phonon scattering that results in such low lattice thermal conductivity. Our calculated maximum thermoelectric figure of merit (ZT) is 0.75 at 700 K, indicating that it is a potential material for thermoelectric device applications.

Keywords

structural stabilityband gaplattice thermal conductivityeffective massrelaxation time
Type
Article
Information
Journal of Materials Research , Volume 34 , Issue 15 , 14 August 2019 , pp. 2635 - 2642
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Copyright
Copyright © Materials Research Society 2019 

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