Optic phonons and anisotropic thermal conductivity in hexagonal Ge2Sb2Te5

Mukhopadhyay, Saikat; Lindsay, Lucas R.; Singh, David

doi:10.1038/srep37076

Title: Optic phonons and anisotropic thermal conductivity in hexagonal Ge₂Sb₂Te₅

Journal Article · Wed Nov 16 00:00:00 EST 2016 · Scientific Reports

DOI:https://doi.org/10.1038/srep37076· OSTI ID:1333070

Mukhopadhyay, Saikat ^[1]; Lindsay, Lucas R. ^[1]; Singh, David ^[2]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Division
Univ. of Missouri, Columbia, MO (United States). Dept. of Physics and Astronomy

The lattice thermal conductivity ($$κ$$) of hexagonal Ge₂Sb₂Tesub>5 (h-GST) is studied via direct first-principles calculations. We find significant intrinsic anisotropy of ( $$κ$$_a/$$κ$$_c~2) of $$κ$$ in bulk h-GST along different transport directions. The dominant contribution to$$κ$$ is from optic phonons, ~75%. This is extremely unusual as the acoustic phonon modes carry most of the heat in typical semiconductors and insulators with small unit cells. Very recently, Lee et. al. observed anisotropic in GST thin films and attributed this to thermal resistance of amorphous regions near grain boundaries. However, our results suggest an additional strong intrinsic anisotropy for the pure hexagonal phase. This derives from bonding anisotropy along different crystal directions, specifically from weak interlayer coupling, which gives anisotropic phonon dispersions. The phonon spectrum of h-GST has very dispersive optic branches with higher group velocities along the a-axis as compared to flat optic bands along the c-axis. The importance of optic mode contributions for the thermal conductivity in low-$$κ$$ h-GST is unusual, and development of fundamental physical understanding of these contributions may be critical to better understanding of thermal conduction in other complex layered materials.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Energy Frontier Research Centers (EFRC) (United States). Solid-State Solar-Thermal Energy Conversion Center (S3TEC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725; AC02-05CH11231; SC0001299; FG02-09ER46577

OSTI ID:: 1333070

Journal Information:: Scientific Reports, Vol. 6; ISSN 2045-2322

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 34 works

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