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 straininduced 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.

Coexistence of reversible polar distortions and metallicity leading to a ferroelectric metal, first suggested by Anderson and Blount in 1965, has so far remained elusive. Electrically switchable intrinsic electric polarization, together with the direct observation of ferroelectric domains, has not yet been realized in a bulk crystalline metal, although incomplete screening by mobile conduction charges should, in principle, be possible. Here, we provide evidence that native metallicity and ferroelectricity coexist in bulk crystalline van der Waals WTe2 by means of electrical transport, nanoscale piezoresponse measurements, and first-principles calculations. We show that, despite being a Weyl semimetal, WTe2 has switchable spontaneous polarization and a natural ferroelectric domain structure at room temperature. This new class of materials has tantalizing potential for functional nanoelectronics applications.

The thermoelectric performance of the ZrS2monolayer is greatly enhanced by the biaxial tensile strain, due to the simultaneous increase of the Seebeck coefficient and decrease of the thermal conductivity.