Boron Phosphide van der Waals p-n Junction via Molecular Adsorption

Abstract

Two-dimensional $p\ensuremath{-}n$ junction diodes could be components in all future nanoelectronic devices. This study uses density functional theory to investigate the possible rectification of electric current in monolayer boron phosphide via adsorbed organic molecules. For the $p$- and $n$-type semiconductors, the authors consider a junction based on simultaneous adsorption of two different organic molecules, with each molecule providing localized states in the energy gap of the two-dimensional BP monolayer. The insight obtained here motivates further exploration of $p\ensuremath{-}n$ junctions based on van der Waals heterostructures.