论文标题
液晶结构和热电运输特性，掺杂的pnicteg oxyselenides NDO0.8F0.2SB1-XASXSE2
Crystal Structure and Thermoelectric Transport Properties of As-Doped Layered Pnictogen Oxyselenides NdO0.8F0.2Sb1-xAsxSe2
论文作者
论文摘要
我们报告了掺杂的层状PNICTOGEN氧基氧基NDO0.8F0.2SB1-XASXSE2（X <0.7）的合成和热电传输性能，这些预测显示出基于第一优先计算的高性能热电性能。这些化合物的晶体结构属于室温下的四方P4/NMM空间群（第129号）。晶格参数C随着X的增加而减小，而A在样品中几乎保持不变。尽管SB的同价取代，但随着X的增加，电阻率显着上升。对于所有检查的样品，在300至673 K的温度下观察到非常低的导热率小于0.8 w/mk。对于掺杂的样品，导热率进一步降低了600 K以上。依赖温度的同步加速器X射线衍射表明在C轴长度在600 K左右的C轴长度也发生异常，这可能与热传输性能有关。
We report the synthesis and thermoelectric transport properties of As-doped layered pnictogen oxyselenides NdO0.8F0.2Sb1-xAsxSe2 (x < 0.7), which are predicted to show high-performance thermoelectric properties based on first-principles calculation. The crystal structure of these compounds belongs to the tetragonal P4/nmm space group (No. 129) at room temperature. The lattice parameter c decreases with increasing x, while a remains almost unchanged among the samples. Despite isovalent substitution of As for Sb, electrical resistivity significantly rises with increasing x. Very low thermal conductivity of less than 0.8 W/mK is observed at temperatures between 300 and 673 K for all the examined samples. For As-doped samples, the thermal conductivity further decreases above 600 K. Temperature-dependent synchrotron X-ray diffraction indicates that an anomaly also occurs in the c-axis length at around 600 K, which may relate to the thermal transport properties.
