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Impact of anharmonic effects on the phase stability, thermal transport, and electronic properties of AlN

Shulumba, Nina and Raza, Zamaan and Hellman, Olle and Janzén, Erik and Abrikosov, Igor A. and Odén, Magnus (2016) Impact of anharmonic effects on the phase stability, thermal transport, and electronic properties of AlN. Physical Review B, 94 (10). Art. No. 104305. ISSN 2469-9950. doi:10.1103/PhysRevB.94.104305.

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Wurtzite aluminium nitride (AlN) is a technologically important wide-band-gap semiconductor with an unusually high thermal conductivity, used in optical applications and as a heatsink substrate. Explaining many of its properties depends on an accurate description of its lattice dynamics, which have thus far only been captured in the quasiharmonic approximation. In this work, we show that anharmonic effects have a considerable impact on its phase stability and transport properties, since they are much stronger in the rocksalt phase. We construct a theoretical pressure-temperature phase diagram of AlN, demonstrating that the rocksalt phase is stabilized by increasing temperature, with respect to the wurtzite phase. We recover the thermal conductivity of the wurtzite phase (320Wm^(-1)K^(-1) under ambient conditions) and compute the hitherto unknown thermal conductivity of the rocksalt phase (81Wm^(-1)K^(-1)). We also show that the electronic band gap decreases with temperature. These findings provide further evidence that anharmonic effects cannot be ignored in simulations of materials intended for high-temperature applications.

Item Type:Article
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URLURL TypeDescription
Shulumba, Nina0000-0002-2374-7487
Hellman, Olle0000-0002-3453-2975
Additional Information:© 2016 American Physical Society. Received 16 May 2016; published 26 September 2016. Support from the Swedish Research Council (VR programs 2015-04391 and 621-2012-4401), Swedish Foundation for Strategic Research (SSF program SRL10-0026), and VINNOVA [ Project No. 2013-02355 (MC2)] is acknowledged. O.H. acknowledges the Swedish Research Council VR program 637-2013-7296. Z.R. acknowledges the Swedish Foundation for Strategic Research (SSF) program FUNCASE. I.A.A. is grateful for the support from the Ministry of Education and Science of the Russian Federation in the framework of Increase Competitiveness Program of NUST “MISIS” (No. K2-2016-013). All calculations were performed using the supercomputer resources of the SwedishNational Infrastructure for Computing (SNIC), National Supercomputer Centre at Linköping University (NSC) and the PDC Center for High Performance Computing at the KTH Royal Institute of Technology.
Funding AgencyGrant Number
Swedish Research Council2015-04391
Swedish Research Council621-2012-4401
Swedish Foundation for Strategic ResearchSRL10-0026
Swedish Research Council637-2013-7296
Ministry of Education and Science of the Russian FederationK2-2016-013
Issue or Number:10
Record Number:CaltechAUTHORS:20160928-121330323
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Official Citation:Impact of anharmonic effects on the phase stability, thermal transport, and electronic properties of AlN Nina Shulumba, Zamaan Raza, Olle Hellman, Erik Janzén, Igor A. Abrikosov, and Magnus Odén Phys. Rev. B 94, 104305 (2016)
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:70641
Deposited By: Tony Diaz
Deposited On:28 Sep 2016 19:21
Last Modified:11 Nov 2021 04:32

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