Temperature effects in lattice dynamics of SnSe

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dc.contributor.authorDanilkin, SAen_AU
dc.contributor.authorYu, DHen_AU
dc.contributor.authorDeng, GCen_AU
dc.contributor.authorAvdeev, Men_AU
dc.contributor.authorKutten, Ren_AU
dc.contributor.authorPomjakushina, Een_AU
dc.contributor.authorShi, Xen_AU
dc.contributor.authorLiu, Hen_AU
dc.date.accessioned2021-08-17T03:01:28Zen_AU
dc.date.available2021-08-17T03:01:28Zen_AU
dc.date.issued2017-07-12en_AU
dc.date.statistics2021-08-10en_AU
dc.description.abstractTinselenide demonstrates a record high thermoelectric figure of merit [1]. The distinctive feature of this material is very low thermal conductivity directly related to peculiarities of SnSe lattice dynamics. We studied the temperature dependence of the crystal structure, phonon dispersion curves and vibrational density of states (VDOS) of SnSe in the temperature range from 300 to 750 K using neutron scattering instruments at ANSTO. We found that frequencies of longitudinal and transverse phonons in SnSe have remarkably low frequencies, in particular the acoustic phonons propagating along a - axis perpendicular to the b-c layers. The low-energy TOc [100] optic mode polarized along c-axis is highly anharmonic and shows the soft-mode behavior. Measurements of VDOS during heating reveal rather complex modifications of the spectrum showing a significant softening of SnSe phonon frequencies as a function of temperature. The DFT-MD simulation describes softening of phonons at frequencies around 7.5 and 16 meV in agreement with the experiment. By analyzing the displacements of a Sn atom from DFT-MD, the strong anisotropy of thermal parameters was found near the phase transition temperature.en_AU
dc.identifier.citationDanilkin, S., Yu, D., Deng, G., Avdeev, M., Kutten, R., Pomjakushina, E., Shi , X., & Liu, H. (2017). Temperature effects in lattice dynamics of SnSe. Paper presented at ICNS 2017 (International Conference on Neutron Scattering), Daejeon, South Korea, 9 to 13 July 2017. Retrieved from: http://www.icns2017.org/program.phpen_AU
dc.identifier.conferenceenddate13 July 2017en_AU
dc.identifier.conferencenameICNS 2017 (International Conference on Neutron Scattering)en_AU
dc.identifier.conferenceplaceDaejeon, South Koreaen_AU
dc.identifier.conferencestartdate9 July 2017en_AU
dc.identifier.urihttp://www.icns2017.org/program.phpen_AU
dc.identifier.urihttps://apo.ansto.gov.au/dspace/handle/10238/11378en_AU
dc.language.isoenen_AU
dc.publisherInternational Conference on Neutron Scatteringen_AU
dc.subjectTemperature dependenceen_AU
dc.subjectCrystal structureen_AU
dc.subjectPhononsen_AU
dc.subjectNeutron diffractionen_AU
dc.subjectANSTOen_AU
dc.subjectPhase transformationsen_AU
dc.subjectTransition temperatureen_AU
dc.titleTemperature effects in lattice dynamics of SnSeen_AU
dc.typeConference Abstracten_AU
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