Optic phonons and anisotropic thermal conductivity in hexagonal Ge2Sb2Te5
Abstract
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.
- Authors:
-
- 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
- Publication Date:
- Research Org.:
- 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 Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1333070
- Grant/Contract Number:
- AC05-00OR22725; AC02-05CH11231; SC0001299; FG02-09ER46577
- Resource Type:
- Journal Article: Accepted Manuscript
- Journal Name:
- Scientific Reports
- Additional Journal Information:
- Journal Volume: 6; Journal ID: ISSN 2045-2322
- Publisher:
- Nature Publishing Group
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Mukhopadhyay, Saikat, Lindsay, Lucas R., and Singh, David. Optic phonons and anisotropic thermal conductivity in hexagonal Ge2Sb2Te5. United States: N. p., 2016.
Web. doi:10.1038/srep37076.
Mukhopadhyay, Saikat, Lindsay, Lucas R., & Singh, David. Optic phonons and anisotropic thermal conductivity in hexagonal Ge2Sb2Te5. United States. https://doi.org/10.1038/srep37076
Mukhopadhyay, Saikat, Lindsay, Lucas R., and Singh, David. 2016.
"Optic phonons and anisotropic thermal conductivity in hexagonal Ge2Sb2Te5". United States. https://doi.org/10.1038/srep37076. https://www.osti.gov/servlets/purl/1333070.
@article{osti_1333070,
title = {Optic phonons and anisotropic thermal conductivity in hexagonal Ge2Sb2Te5},
author = {Mukhopadhyay, Saikat and Lindsay, Lucas R. and Singh, David},
abstractNote = {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.},
doi = {10.1038/srep37076},
url = {https://www.osti.gov/biblio/1333070},
journal = {Scientific Reports},
issn = {2045-2322},
number = ,
volume = 6,
place = {United States},
year = {Wed Nov 16 00:00:00 EST 2016},
month = {Wed Nov 16 00:00:00 EST 2016}
}
Web of Science
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