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      Low thermal conductivity and triaxial phononic anisotropy of SnSe

      1 , 1 , 2

      Applied Physics Letters

      AIP Publishing

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          Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set

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            Ultralow thermal conductivity and high thermoelectric figure of merit in SnSe crystals.

            The thermoelectric effect enables direct and reversible conversion between thermal and electrical energy, and provides a viable route for power generation from waste heat. The efficiency of thermoelectric materials is dictated by the dimensionless figure of merit, ZT (where Z is the figure of merit and T is absolute temperature), which governs the Carnot efficiency for heat conversion. Enhancements above the generally high threshold value of 2.5 have important implications for commercial deployment, especially for compounds free of Pb and Te. Here we report an unprecedented ZT of 2.6 ± 0.3 at 923 K, realized in SnSe single crystals measured along the b axis of the room-temperature orthorhombic unit cell. This material also shows a high ZT of 2.3 ± 0.3 along the c axis but a significantly reduced ZT of 0.8 ± 0.2 along the a axis. We attribute the remarkably high ZT along the b axis to the intrinsically ultralow lattice thermal conductivity in SnSe. The layered structure of SnSe derives from a distorted rock-salt structure, and features anomalously high Grüneisen parameters, which reflect the anharmonic and anisotropic bonding. We attribute the exceptionally low lattice thermal conductivity (0.23 ± 0.03 W m(-1) K(-1) at 973 K) in SnSe to the anharmonicity. These findings highlight alternative strategies to nanostructuring for achieving high thermoelectric performance.
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              Intrinsic lattice thermal conductivity of semiconductors from first principles

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                Author and article information

                Journal
                Applied Physics Letters
                Appl. Phys. Lett.
                AIP Publishing
                0003-6951
                1077-3118
                September 08 2014
                September 08 2014
                : 105
                : 10
                : 101907
                Affiliations
                [1 ]CEA-Grenoble, 17 Rue des Martyrs, Grenoble 38054, France
                [2 ]Center for Materials Genomics, Materials Science, Electrical Engineering, Physics and Chemistry, Duke University, Durham, North Carolina 27708, USA
                Article
                10.1063/1.4895770
                © 2014
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