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Effects of temperature and pressure on the optical and vibrational properties of thermoelectric SnSe

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Abstract

We have conducted a comprehensive investigation of the optical and vibrational properties of the binary semiconductor SnSe as a function of temperature and pressure by means of experimental and ab initio probes. Our high-temperature investigations at ambient pressure have successfully reproduced the progressive enhancement of the free carrier concentration upon approaching the PnmaBbmm transition, whereas the pressure-induced PnmaBbmm transformation at ambient temperature, accompanied by an electronic semiconductor → semi-metal transition, has been identified for bulk SnSe close to 10 GPa. Modeling of the Raman-active vibrations revealed that three-phonon anharmonic processes dominate the temperature-induced mode frequency evolution. In addition, SnSe was found to exhibit a pressure-induced enhancement of the Born effective charge. Such behavior is quite unique and cannot be rationalized within the proposed effective charge trends of binary materials under pressure.

Graphical abstract: Effects of temperature and pressure on the optical and vibrational properties of thermoelectric SnSe

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Publication details

The article was received on 14 Feb 2019, accepted on 29 Mar 2019 and first published on 29 Mar 2019


Article type: Paper
DOI: 10.1039/C9CP00897G
Citation: Phys. Chem. Chem. Phys., 2019, Advance Article

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    Effects of temperature and pressure on the optical and vibrational properties of thermoelectric SnSe

    I. Efthimiopoulos, M. Berg, A. Bande, L. Puskar, E. Ritter, W. Xu, A. Marcelli, M. Ortolani, M. Harms, J. Müller, S. Speziale, M. Koch-Müller, Y. Liu, L. Zhao and U. Schade, Phys. Chem. Chem. Phys., 2019, Advance Article , DOI: 10.1039/C9CP00897G

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