当前位置：
X-MOL 学术
›
Adv. Mater.
›
论文详情
Our official English website, www.x-mol.net, welcomes your
feedback! (Note: you will need to create a separate account there.)
Band Engineering of the Second Phase to Reach High Thermoelectric Performance in Cu2Se-Based Composite Material
Advanced Materials ( IF 27.4 ) Pub Date : 2023-02-11 , DOI: 10.1002/adma.202210345 Zhi Long 1 , Yajun Wang 1 , Xiaoling Sun 1 , Yitong Li 1 , Zhiwei Zeng 1 , Lin Zhang 1 , Hongyi Chen 1
Advanced Materials ( IF 27.4 ) Pub Date : 2023-02-11 , DOI: 10.1002/adma.202210345 Zhi Long 1 , Yajun Wang 1 , Xiaoling Sun 1 , Yitong Li 1 , Zhiwei Zeng 1 , Lin Zhang 1 , Hongyi Chen 1
Affiliation
|
Hitherto, Cu2Se incorporated with a dispersed second phase shows extremely low thermal conductivity and excellent thermoelectric properties. However, the significant mismatch in electronic band structure between the second phases and the matrix often causes a deterioration of carrier mobility. In this work, based on density functional theory (DFT) calculations, the electronic band structure of the second phase is adjusted through doping S and Te. It is found that Cu2Se0.88S0.06Te0.06 has a highly similar electronic band structure to the Cu2Se matrix, which results in high carrier mobility and power factor in Cu2Se-based composite materials. Additionally, the dispersed second-phase Cu2Se0.88S0.06Te0.06, dislocations, and nanograins are observed in the Cu2Se/5 wt% Cu2Se0.88S0.06Te0.06 product, which leads to a substantial reduction in the thermal conductivity. Finally, high figure of merit (zT) values of 2.04 (by Dulong–Petit heat capacity) and 2.34 (by Differential Scanning Calorimetry (DSC) measured heat capacity) are achieved at 850 K, which are about 65% higher than that of Cu2Se in this work and comparable to the recently reported p-type Cu2Se with outstanding performance.
中文翻译：
Cu2Se 基复合材料实现高热电性能的第二阶段能带工程
迄今为止，掺有分散第二相的Cu 2 Se显示出极低的热导率和优异的热电性能。然而，第二相和基质之间电子能带结构的显着失配通常会导致载流子迁移率恶化。在这项工作中，基于密度泛函理论（DFT）计算，通过掺杂S和Te来调整第二相的电子能带结构。发现Cu 2 Se 0.88 S 0.06 Te 0.06具有与Cu 2 Se基体高度相似的电子能带结构，这导致Cu 2具有高载流子迁移率和功率因数硒基复合材料。此外，在 Cu 2 Se/5 wt% Cu 2 Se 0.88 S 0.06 Te 0.06产品中观察到分散的第二相 Cu 2 Se 0.88 S 0.06 Te 0.06 、位错和纳米晶粒，这导致热显着降低电导率。最后，在 850 K 时达到 2.04（通过 Dulong-Petit 热容量）和 2.34（通过差示扫描量热法 (DSC) 测量的热容量）的高品质因数 ( zT ) 值，比 Cu 高约65 % 2 Se 在这项工作中与最近报道的 p 型 Cu 2相当硒性能突出。
更新日期：2023-02-11
中文翻译：
Cu2Se 基复合材料实现高热电性能的第二阶段能带工程
迄今为止，掺有分散第二相的Cu 2 Se显示出极低的热导率和优异的热电性能。然而，第二相和基质之间电子能带结构的显着失配通常会导致载流子迁移率恶化。在这项工作中，基于密度泛函理论（DFT）计算，通过掺杂S和Te来调整第二相的电子能带结构。发现Cu 2 Se 0.88 S 0.06 Te 0.06具有与Cu 2 Se基体高度相似的电子能带结构，这导致Cu 2具有高载流子迁移率和功率因数硒基复合材料。此外，在 Cu 2 Se/5 wt% Cu 2 Se 0.88 S 0.06 Te 0.06产品中观察到分散的第二相 Cu 2 Se 0.88 S 0.06 Te 0.06 、位错和纳米晶粒，这导致热显着降低电导率。最后，在 850 K 时达到 2.04（通过 Dulong-Petit 热容量）和 2.34（通过差示扫描量热法 (DSC) 测量的热容量）的高品质因数 ( zT ) 值，比 Cu 高约65 % 2 Se 在这项工作中与最近报道的 p 型 Cu 2相当硒性能突出。
京公网安备 11010802027423号