Enhanced thermoelectric performance of phosphorene by strain-induced band convergence
Abstract
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.
- Publication:
-
Physical Review B
- Pub Date:
- August 2014
- DOI:
- 10.1103/PhysRevB.90.085433
- arXiv:
- arXiv:1406.5272
- Bibcode:
- 2014PhRvB..90h5433L
- Keywords:
-
- 73.50.Lw;
- 73.61.Cw;
- 73.22.-f;
- 71.15.Mb;
- Thermoelectric effects;
- Elemental semiconductors;
- Electronic structure of nanoscale materials: clusters nanoparticles nanotubes and nanocrystals;
- Density functional theory local density approximation gradient and other corrections;
- Condensed Matter - Mesoscale and Nanoscale Physics;
- Condensed Matter - Materials Science
- E-Print:
- Phys. Rev. B 90, 085433 (2014)