Electronic structures and enhanced photocatalytic properties of blue phosphorene/BSe van der Waals heterostructures

Constructing van der Waals heterostructures can enhance two-dimensional (2D) materials with desired properties and greatly extend the applications of the original materials. On the basis of density functional theory calculations, we verify that a blue phosphorene (BlueP)/BSe inter-layer heterostruct...

Full description

Saved in:
Bibliographic Details
Published in:Journal of materials chemistry. A, Materials for energy and sustainability Materials for energy and sustainability, 2018, Vol.6 (19), p.8923-8929
Main Authors: Wang, Bao-Ji, Li, Xiao-Hua, Zhao, Ruiqi, Cai, Xiao-Lin, Yu, Wei-Yang, Li, Wei-Bin, Liu, Zhen-Shen, Zhang, Li-Wei, Ke, San-Huang
Format: Article
Language:English
Subjects:
Absorption
Density functional theory
Electronic devices
Energy conversion
Energy conversion efficiency
Energy gap
Heterostructures
Optical properties
Optoelectronic devices
Phosphorene
Photocatalysis
Solar energy
Solar energy conversion
Ultraviolet radiation
Water splitting
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:Constructing van der Waals heterostructures can enhance two-dimensional (2D) materials with desired properties and greatly extend the applications of the original materials. On the basis of density functional theory calculations, we verify that a blue phosphorene (BlueP)/BSe inter-layer heterostructure possesses an indirect gap and intrinsic type-II band alignment. In particular, this heterostructure is found to be a potential photocatalyst for water splitting under different pH conditions and exhibits enhanced optical properties in the visible and ultraviolet light zones. Besides, we confirm that the band gap, band edge position, and optical absorption of the BlueP/BSe heterostructure can be tailored by biaxial strain. And the tensile strain increases the optical absorption significantly over the entire energy range of visible light, which can increase the efficiency of solar energy conversion. Furthermore, we determine that adjusting the number of sublayers is another effective method to modulate the band gaps and band alignments of heterostructures. Our studies provide a promising route to design new BlueP-based vdW heterostructures and explore their potential applications in electronic and optoelectronic devices. Constructing van der Waals heterostructures can enhance two-dimensional (2D) materials with desired properties and greatly extend the applications of the original materials.
ISSN:2050-7488
2050-7496
DOI:10.1039/c8ta01019f