High thermoelectric performance can be achieved in black phosphorus

作者：Zhang, J.; Liu, H. J.^*; Cheng, L.; Wei, J.; Liang, J. H.; Fan, D. D.; Jiang, P. H.; Sun, L.; Shi, J.

来源：Journal of Materials Chemistry C, 2016, 4(5): 991-998.

DOI：10.1039/c5tc03238e

• TOTAL-ENERGY CALCULATIONS
• ELECTRICAL-PROPERTIES
• TRANSPORT
• FIGURE
• SEMICONDUCTORS
• EFFICIENCY
• DYNAMICS

Few-layer black phosphorus has recently emerged as a promising candidate for novel electronic and optoelectronic devices. Here we demonstrate by first-principles calculations and Boltzmann theory that black phosphorus could also have potential thermoelectric applications and a fair ZT value of about 1.1 can be achieved at elevated temperature. Moreover, such a value can be further increased to 5.4 by substituting the P atom with the Sb atom, giving a nominal formula of P0.75Sb0.25. Our theoretical work suggests that high thermoelectric performance can be achieved without using complicated crystal structures or seeking for low-dimensional systems.

• 出版日期2016
• 单位武汉大学