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Electrical transport and mechanical properties of thermoelectric tin selenide

机译：热电锡硒化物的电气传输和力学性能

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Motivated by the unprecedented thermoelectric performance of SnSe, we report its band structure calculations, based on density functional theory using the full potential linearized augmented plane wave. These calculations were further extended to evaluate the electrical transport properties using Boltzmann transport theory and the results were compared with the as-synthesized polycrystalline counterpart, which was synthesized employing conventional vacuum melting technique followed by consolidation employing spark plasma sintering. The as-synthesized SnSe was thoroughly characterized employing XRD, FESEM and TEM for phase purity, morphology and structure. The theoretically predicted band gap values and the temperature dependence of the electrical transport properties of SnSe were in reasonable agreement with the experimental results, within the approximations employed in our theoretical calculations. These theoretical calculations suggested that the optimum thermoelectric performance in SnSe is expected to occur at a hole doping concentration of ～3 to 5 × 10 ~(21) cm ~(?3) . The measured fracture toughness and hardness of SnSe were found to be ～0.76 ± 0.05 MPa √ m and 0.27 ± 0.05 GPa, respectively, which are comparable with other state-of-the-art thermoelectric materials. The high value of thermal shock resistance ～252 ± 9 W m ~(?1) , coupled with its good mechanical properties suggests SnSe to be a potential material for thermoelectric device applications.
机译：通过使用全电位线性化增强平面波的密度泛函理论，我们报告其频带结构计算的前所未有的热电性能。进一步扩展了这些计算以评估使用Boltzmann运输理论的电气传输性能，并将结果与​​作为合成的多晶对应物进行比较，其合成采用常规的真空熔化技术，然后通过采用火花等离子体烧结的固结。作为相纯度，形态和结构的XRD，FESEM和TEM彻底表征了综合的SNSE。理论上预测的带隙值和SNSE电气传输特性的温度依赖性与实验结果合理一致，在我们理论计算中采用的近似值内。这些理论计算表明，预期SNSE中的最佳热电性能在孔掺杂浓度为约3至5×10〜（21）cm〜（α3）时发生。发现SNSE的测定断裂韧性和硬度分别为约0.76±0.05MPa×M和0.27±0.05GPa，其与其他最先进的热电材料相当。热抗冲击性高〜252±9 W m〜（Δ1），与其良好的机械性能相结合，表明SNSE是热电装置应用的潜在材料。

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