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Small molecules make big differences: molecular doping effects on electronic and optical properties of phosphorene
Yu Jing, Qing Tang, Peng He, Zhen Zhou and Panwen Shen
2015 Nanotechnology 26 095201
 

Abstract
Systematical computations on the density functional theory were performed to investigate
the adsorption of three typical organic molecules, tetracyanoquinodimethane (TCNQ),
tetracyanoethylene (TCNE) and tetrathiafulvalene (TTF), on the surface of phosphorene
monolayers and thicker layers. There exist considerable charge transfer and strong noncovalent
interaction between these molecules and phosphorene. In particular, the band gap of
phosphorene decreases dramatically due to the molecular modification and can be further tuned
by applying an external electric field. Meanwhile, surface molecular modification has proven
to be an effective way to enhance the light harvesting of phosphorene in different directions.
Our results predict a flexible method toward modulating the electronic and optical properties
of phosphorene and shed light on its experimental applications.