Pu Jie, Hu Ziyu, Shao Xiaohong
College of Mathematics and Physics, Beijing University of Chemical Technology, Beijing, 100029, China.
Phys Chem Chem Phys. 2024 May 29;26(21):15376-15385. doi: 10.1039/d4cp00319e.
The study and development of high thermoelectric properties is crucial for the next generation of microelectronic and wearable electronics. Derived from the recent experimental realization of layers of transition metal molybdenum and boride, we report the theoretical realization of advanced thermoelectric properties in two-dimensional (2D) transition metal boride MoB ( = 0, 0.05, 0.10, 0.125, 0.15)-based defect sheets. The introduction of metal vacancies results in stronger d-p exchange interactions and hybridization between the Mo-d and B-p atoms. Meanwhile, the ordered metal vacancies enabled transition metal borides (n-type MoB) to widen the d-bandwidth and raise the d-band center, leading to a relatively high carrier mobility of 3262 cm V s and conductivity twice that of a bug-free n-type MoB layer, which indicates that it presents good electronic and thermal transport properties. Furthermore, investigations of the thermoelectric performance exhibit a maximum of up to 3.29, which is superior to those of currently reported 2D materials. Modulation by defect engineering suggests that 2D transition metal boride sheets with ordered metal vacancies have promising applications in microelectronics, wearable electronics and thermoelectric devices.
高热电性能的研究与开发对于下一代微电子和可穿戴电子产品至关重要。基于最近过渡金属钼和硼化物层的实验实现，我们报告了在二维（2D）过渡金属硼化物MoB（= 0、0.05、0.10、0.125、0.15）基缺陷薄片中先进热电性能的理论实现。金属空位的引入导致更强的d-p交换相互作用以及Mo-d和B-p原子之间的杂化。同时，有序的金属空位使过渡金属硼化物（n型MoB）拓宽了d带宽并提高了d带中心，导致相对较高的载流子迁移率为3262 cm V s，电导率是无缺陷n型MoB层的两倍，这表明它具有良好的电子和热传输性能。此外，热电性能研究显示最大ZT值高达3.29，优于目前报道的二维材料。通过缺陷工程进行调制表明，具有有序金属空位的二维过渡金属硼化物薄片在微电子、可穿戴电子和热电设备中具有广阔的应用前景。
