Tuning the optical, electronic and thermal properties of Cu3NbS4−xSex through chemical substitution,Inorganic Chemistry Frontiers

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Tuning the optical, electronic and thermal properties of Cu3NbS4−xSex through chemical substitution
Inorganic Chemistry Frontiers ( IF 6.1 ) Pub Date : 2017-06-15 00:00:00 , DOI: 10.1039/c7qi00264e
Erica M. Chen _{1,

2,

3,

4,

5} , Stanislav S. Stoyko _{5,

6,

7,

8} , Jennifer A. Aitken _{5,

6,

7,

8} , Pierre F. P. Poudeu _{1,

2,

3,

4,

5}

Affiliation

Several compositions of the Cu₃NbS_4−xSe_x (x = 0, 0.1, 0.2, 0.4, 0.6, 0.8, and 4) series were synthesized through combination of the elements using conventional solid-state reactions. X-ray powder diffraction patterns suggest that the synthesized polycrystalline powder samples are isostructural to sulvanite (Cu₃VS₄). However, plotting the refined lattice parameters as well as the measured “true” density as a function of Se content (x) showed deviations from linearity, suggesting that the Cu₃NbS_4−xSe_x series is not a “true” solid solution. Differential scanning calorimetry data showed that all compounds incongruently melt at ∼1100 K and recrystallize with a minor impurity phase. Optical diffuse reflectance UV/Vis/NIR spectroscopy revealed a nearly linear contraction of the optical band gap with increasing Se content. The direct band gap decreases from 2.53 eV for x = 0.1 to 2.43 eV for x = 0.8. Electronic transport data indicate p-type semiconducting behavior for all samples. Thermal conductivity data showed a rather surprising trend, with the substituted compositions exhibiting higher thermal conductivity than the two end members.

中文翻译：

通过化学取代来调节Cu ₃ NbS _{4− x} Se _x的光学，电子和热学性质

通过使用常规的固态反应通过元素的组合合成了Cu ₃ NbS _{4- x} Se _x（x = 0、0.1、0.2、0.4、0.6、0.8和4）系列的几种成分。X射线粉末衍射图表明合成的多晶粉末样品与亚硫酸盐（Cu ₃ VS ₄）同构。但是，绘制精细的晶格参数以及测得的“真实”密度与Se含量（x）的关系曲线显示出与线性的偏差，这表明Cu ₃ NbS _{4− x} Se _x系列不是“真正的”可靠解决方案。差示扫描量热法数据表明，所有化合物在约1100 K时均不熔化，并以少量杂质相重结晶。光学漫反射UV / Vis / NIR光谱显示随着Se含量的增加，光学带隙几乎呈线性收缩。直接带隙从x = 0.1的2.53 eV降低到x = 0.8的2.43 eV 。电子传输数据表明所有样品的p型半导体行为。导热率数据显示出相当令人惊讶的趋势，其中被取代的组合物显示出比两个末端构件更高的导热率。

更新日期：2017-09-12

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