2014/06/20 by Hongyan Lv, H. Y. Lv, W. J. Lu +4 · 2 citations
Materials Science · Mathematics · Physics and Astronomy · #2D Materials and Applications #Advanced Thermoelectric Materials and Devices #Band gap #Boltzmann constant #Composite material #Condensed matter physics #Electronic band structure #Geometry #MXene and MAX Phase Materials #Materials science #Mathematics #Optoelectronics #Phosphorene #Physics #Seebeck coefficient #Thermal conductivity #Thermodynamics #Thermoelectric effect #Thermoelectric materials #Zigzag #cond-mat.mes-hall #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.90.085433
published as Phys. Rev. B 90, 085433 (2014)
arxiv created 2014/06/20 · openalex publication_date 2014/08/26 · arxiv updated 2015/06/22 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
The newly emerging monolayer phosphorene was recently predicted to be a promising thermoelectric material. In this work, we propose to further enhance the thermoelectric performance of phosphorene using the strain-induced band convergence. The effect of the uniaxial strain on the thermoelectric properties of phosphorene was investigated by using the first-principles calculations combined with the semiclassical Boltzmann theory. When the zigzag-direction strain is applied, the Seebeck coefficient and electrical conductivity in the zigzag direction can simultaneously be greatly enhanced at the critical strain of 5%, at which the band convergence is achieved. The largest ZT value of 1.65 at 300 K is then conservatively estimated by using the bulk lattice thermal conductivity. When the armchair-direction strain of 8% is applied, the room-temperature ZT value can reach 2.12 in the armchair direction of phosphorene. Our results indicate that strain-induced band convergence could be an effective method to enhance the thermoelectric performance of phosphorene.