Theoretical study on spin-dependent zigzag-direction thermoelectric transport properties of Mn-doped blue phosphorene

摘要

With the increasing demand for energy, it has become imperative to investigate the thermoelectric properties that can be beneficial to directly converting heat into electric energy. Here, we theoretically study the thermoelectric transport of the Mn-doped blue phosphorene (blue-P) along the zigzag direction. We show that the spin-polarized electronic transport in the blue-P can be produced by the Mn-doping induced half-metallic energy band structure, and the Seebeck coefficients can take positive and negative values, indicating that the main carriers may be holes and electrons. Thus, the spin-down, spin, and charge Seebeck coefficients show a high peak and a deep valley, while the spin and charge thermoelectric figures of merit show two wide peaks. Moreover, the spin and charge thermoelectric figures of merit are found to be so large that the Mn-doped blue-P along the zigzag direction can be used as good thermoelectric materials. In addition, we consider the effect of the doping concentration on the electronic structure and thermoelectric transport properties. This research should be an important reference for designing spin caloritronic and thermoelectric devices.