Electronic and optical properties of two-dimensional heterostructures and heterojunctions between doped-graphene and C- and N-containing materials

The electronic and optical properties of vertical heterostructures (HTSs) and lateral heterojunctions (HTJs) between (B,N)-codoped graphene (dop@Gr) and graphene (Gr), C 3 N, BC 3 and h-BN monolayers are investigated using van der Waals density functional theory calculations. We have found that all...

Full description

Saved in:
Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2021-02, Vol.23 (8), p.4865-4873
Main Authors: Bafekry, Asadollah, Gogova, Daniela, Fadlallah, Mohamed, Chuong, Nguyen, Ghergherehchi, Mitra, Faraji, Mehrdad, Feghhi, Seyed Amir Hossein, Oskoeian, Mohamad
Format: Article
Language:English
Subjects:
Density functional theory
Electric fields
Electromagnetic absorption
Energy gap
Graphene
Heterojunctions
Heterostructures
Monolayers
Optical properties
Room temperature
Semiconductors
Strong interactions (field theory)
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The electronic and optical properties of vertical heterostructures (HTSs) and lateral heterojunctions (HTJs) between (B,N)-codoped graphene (dop@Gr) and graphene (Gr), C 3 N, BC 3 and h-BN monolayers are investigated using van der Waals density functional theory calculations. We have found that all the considered HTSs are energetically and thermally feasible at room temperature, and therefore they can be synthesized experimentally. The dop@Gr/Gr, BC 3 /dop@Gr and BN/dop@Gr HTSs are semiconductors with direct bandgaps of 0.1 eV, 80 meV and 1.23 eV, respectively, while the C 3 N/dop@Gr is a metal because of the strong interaction between dop@Gr and C 3 N layers. On the other hand, the dop@Gr-Gr and BN-dop@Gr HTJs are semiconductors, whereas the C 3 N-dop@Gr and BC 3 -dop@Gr HTJs are metals. The proposed HTSs can enhance the absorption of light in the whole wavelength range as compared to Gr and BN monolayers. The applied electric field or pressure strain changes the bandgaps of the HTSs and HTJs, indicating that these HTSs are highly promising for application in nanoscale multifunctional devices. The electronic and optical properties of vertical heterostructures (HTSs) and lateral heterojunctions (HTJs) between (B,N)-codoped graphene (dop@Gr) and graphene (Gr), C 3 N, BC 3 and h-BN monolayers are investigated using van der Waals density functional theory calculations.
ISSN:1463-9076
1463-9084
DOI:10.1039/d0cp06213h