New ground states of fluorinated and oxidized phosphorene: structural and electronic properties

Abstract

We systematically explore chemical functionalization of monolayer black phosphorene via chemisorption of oxygen and fluorine atoms. Using the cluster expansion technique, with vary- ing concentration of the adsorbate, we determine the ground states considering both single- as well as double- side chemisorption, which have novel chemical and electronic properties. The nature of the bandgap depends on the concentration of the adsorbate: for fluorination the direct bandgap first decreases, and then increases while becoming indirect, with increasing fluorination, while for oxidation the bandgap first increases and then decreases, while mostly maintaining its direct nature. Further we find that the unique anisotropic free-carrier effective mass for both the electrons and holes, can be changed and even rotated by 90 degrees, with controlled chemisorption, which can be useful for exploring unusual quantum Hall effect, and novel electronic devices based on phosphorene.

8 pages, 5 figures; final revised version - to appear in Phys. Rev. B

References in corpus (13)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• The Alloy Theoretic Automated Toolkit: A User Guide
• Effective Passivation of Exfoliated Black Phosphorus Transistors against Ambient Degradation
• Semiconducting Black Phosphorus: Synthesis, Transport Properties and Electronic Applications
• The Renaissance of Black Phosphorus
• Strain-Engineering Anisotropic Electrical Conductance of Phosphorene and Few-Layer Black Phosphorus
• Superior mechanical flexibility of phosphorene and few-layer black phosphorus
• Oxygen defects in phosphorene
• Finite temperature lattice properties of graphene beyond the quasiharmonic approximation
• Phosphorene oxides: bandgap engineering of phosphorene by oxidation
• Phosphorene Oxide: Stability and electronic properties of a novel 2D material
• Dynamical Evolution of Anisotropic Response in Black Phosphorus under Ultrafast Photoexcitation
• The electronic origin of shear-induced direct to indirect gap transition and anisotropy diminution in phosphorene

Cited by in corpus (10)

• Post Graphene 2D Chemistry: The Emerging Field of Molybdenum Disulfide and Black Phosphorus Functionalization
• Thickness and electric field dependent polarizability and dielectric constant in phosphorene
• Four allotropes of semiconducting layered Arsenic which switch into a topological insulator via an electric field: A computational study
• Anisotropic plasmons, excitons and electron energy loss spectroscopy of phosphorene
• A First-Principles Study on the Adsorption of Small Molecules on Arsenene: Comparison of Oxidation Kinetics in Arsenene, Antimonene, Phosphorene and InSe
• Electric-field tunable Dirac semimetal state in phosphorene thin films
• Strain-tunable charge carrier mobility of atomically thin phosphorus allotropes
• Adsorption of Water on Fluorinated Graphene
• Versatility of type-II van der Waals heterostructures: a case study with SiH-CdCl2
• High-Throughput Screening of 2D Photocatalyst Heterostructures with Suppressed Electron-Hole Recombination for Solar Water Splitting