Thermoelectric transport in monolayer phosphorene

Moslem Zare, Babak Zare Rameshti, Farnood G. Ghamsari, Reza Asgari

Published 2016-08-29Version 1

We apply the generalized Boltzmann theory to describe thermoelectric transport properties of monolayer phosphorene in the presence of short- and long-range charged impurity interactions. First, we propose a low-energy Hamiltonian to explore the accurate electronic band structure of phosphorene in comparison with those results obtained by density-functional simulations. We explain the effect of the coupling between the conduction and valence bands on the thermoelectric properties. We show that the electric conductivity of phosphorene is highly anisotropic, while the Seebeck coefficient and figure of merit, without being influenced via either the presence or absence of the coupling term, are nearly isotropic. Furthermore, we demonstrate that the conductivity for $n$-type of doping is more influenced by the coupling term than that of the $p$-type. Along with thermopower sign change, profound thermoelectric effects can be achieved.