Phonon thermal conductivity of scandium nitride for thermoelectrics from first-principles calculations and thin-film growth | Zendy

Sit Kerdsongpanya | Zendy; Olle Hellman | Zendy; Bo Sun | Zendy; Yee Kan Koh | Zendy; Jun Lu | Zendy; Ngo Van g | Zendy; S. I. Simak | Zendy; Björn Alling | Zendy; Per Eklund | Zendy

Open Access

Phonon thermal conductivity of scandium nitride for thermoelectrics from first-principles calculations and thin-film growth

Author(s) -

Sit Kerdsongpanya,

Olle Hellman,

Bo Sun,

Yee Kan Koh,

Jun Lu,

Ngo Van g,

S. I. Simak,

Björn Alling,

Per Eklund

Publication year - 2017

Publication title -

physical review. b./physical review. b

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.78

H-Index - 465

eISSN - 2469-9969

pISSN - 2469-9950

DOI - 10.1103/physrevb.96.195417

Subject(s) - thermal conductivity , anharmonicity , materials science , phonon , condensed matter physics , interatomic potential , ab initio , thermoelectric materials , microstructure , lattice (music) , ab initio quantum chemistry methods , thermodynamics , computational chemistry , physics , molecular dynamics , chemistry , composite material , quantum mechanics , molecule , acoustics

The knowledge of lattice thermal conductivity of materials under realistic conditions is vitally important since many modern technologies require either high or low thermal conductivity. Here, we propose a theoretical model for determining lattice thermal conductivity, which takes into account the effect of microstructure. It is based on ab initio description that includes the temperature dependence of the interatomic force constants and treats anharmonic lattice vibrations. We choose ScN as a model system, comparing the computational predictions to the experimental data by time-domain thermoreflectance. Our experimental results show a trend of reduction in lattice thermal conductivity with decreasing domain size predicted by the theoretical model. These results suggest a possibility to control thermal conductivity by microstructural tailoring and provide a predictive tool for the effect of the microstructure on the lattice thermal conductivity of materials based on ab initio calculations.

Funding Agencies|European Research Council under the European Communitys Seventh Framework Programme [FP/2007-2013]; ERC [335383]; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University [2009 00971]; Swedish Research Council [2012-4430, 2016-03365, 330-2014-6336, 2014-4750, 637-2013-7296]; Linnaeus Environment LiLi-NFM; Swedish Foundation for Strategic Research (SSF) through the Future Research Leaders 5 Program; NanoCaTe project (FP7) [604647]; National University of Singapore Startup Grant

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