First-principles study of doping phosphorene supercell and electrical transport properties

Phosphorene is a unique single elemental semiconductor with layered structure and has been attracted great interest. In this paper, we modulate phosphorene´s band structure by doping with Si, N and S atoms. Si is the p-type doping impurity, while S is the n-type doping impurity; Interesting, we find spin polarization with Si and S doping. Then we construct a phosphorene nanoribbon device whose left electrode is doped by Si and right electrode is doped by S. Electrical transport calculation shows giant rectification and negative differential resistance effect. The maximum rectification ratio and peak-to-valley ratio are both up to the order of about 10⁶. These findings suggest that the doped phosphorene may offer unique opportunities for the development of nanoscale electronics in further.