Electrostatic Gating of Phosphorene Polymorphs

Abstract

The ability to directly monitor the states of electrons in modern field-effect transistors (FETs) could transform our understanding of the physics and improve the function of related devices. In particular, phosphorene allotropes present a fertile landscape for the development of high-performance FETs. Using density functional theory-based methods, we have systematically investigated the influence of electrostatic gating on the structures, stabilities, and fundamental electronic properties of pristine and carbon-doped monolayer (bilayer) phosphorene allotropes. The remarkable flexibility of phosphorene allotropes, arising from intra- and interlayer van der Waals interactions, causes a good resilience up to equivalent gate potential of two electrons per unit cell. The resilience depends on the stacking details in such a way that rotated bilayers show considerably higher thermodynamical stability than the unrotated ones, even at a high gate potential. In addition, a semiconductor to metal phase transition is observed in some of the rotated and carbon-doped structures with increased electronic transport relative to graphene in the context of real space Green’s function formalism.