Theoretical investigation and comparison of thermoelectric properties of porous and perfect phosphorene along armchair direction

In this study, using density functional theory and Boltzmann equation, the thermoelectric properties of perfect and porous phosphorene nanosheets are calculated and compared at different temperatures including 100, 200 and 300 K. The results show that the maximum seebeck coefficient at 300 ° K for porous nanosheet is about twice the corresponding amount of the perfect one. A good thermoelectric material should have a high electrical conductivity as well as a low thermal conductivity. Although the electrical conductivity of the perfect sample is higher than that of the porous one at all studied temperatures, the electronic contribution of the thermal conductivity related to porous phosphorene is less than the thermal conductivity of the perfect one. At all studied temperatures, the maximum figure of merit (ZT) in porous phoephorene, is higher than the ZT in the perfect nanosheet. The results of this study indicate that two-dimensional porous phosphorene is a promising material for thermoelectric applications and even demonstrates a better performance than the perfect 2D-phosphoren.