论文部分内容阅读
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 by 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 semi-classical Boltzmann theory.When the zigzag-direction strain is applied, the Seebeck coefficient and electrical conductivity in zigzag direction can be greatly enhanced simultaneously at the critical strain of 5% where the band convergence is achieved.The largest ZT value of 1.65 at 300 K is then achieved 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 performanceof phosohorene.