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

Abstract

Constructing van der Waals heterostructures can enhance two-dimensional (2D) materials with desired properties and greatly extend the applications of the original materials.

Strain-enhanced properties of van der Waals heterostructure based on blue phosphorus and g-GaN as a visible-light-driven photocatalyst for water splitting

“…where r g-GaN/BlueP , r BlueP , and r g-GaN are the total charge density of the heterostructure, charge density of monolayered BlueP, and charge density of g-GaN, respectively. 5 For the investigation on the optical-absorption ability of the heterostructure, the absorption coefficient was calculated using…”

“…Many strategies have been put in place to advance "green" technologies, and the development of photocatalysts for water splitting is considered to be a promising measure because these catalysts can break down water into hydrogen (H 2 ) and oxygen (O 2 ) under the illumination of visible light to produce sustainable and renewable energy. 1 As photoelectrochemical (PEC) water splitting by semiconductors attracts more and more attention, [2][3][4][5] it has been reported that a crucial requirement for water splitting is a suitable band edge of the semiconductor, 1,6 where the conductionband minimum (CBM) of the material should be greater than the reduction potential (À4.44 eV) for H + /H 2 , and the valenceband maximum (VBM) of the material should be less than the oxidation potential (À5.67 eV) for O 2 /H 2 O, 7 which means the bandgap of any qualied photocatalyst should be more than 1.23 eV. 8 Fig.…”

Tuning the electronic, optical and structural properties of GaS/C2N van der Waals heterostructure for photovoltaic application: first-principle calculations

“…The vdWs corrections in GaS/C 2 N heterostructure and the monolayers were treated by applying DFT-D2 method of Grimme [54]. This method has been demonstrated to give a reliable description of the vdW heterostructures [55,56]. The electronic configurations of C (2s 2 2p 2 ), S (3s 2 3p 4 ) and Ga (3d 10 4s 2 4p 1 ) are treated as the valence electrons.…”

2D CdO‐Based Heterostructure as a Promising Visible Light Water‐Splitting Photocatalyst

“…Loading 2D materials on varied substrates can mechanically modulate bandgaps and band edges of 2D materials . Thus, it is of great importance to discuss the influence on the band edges and bandgaps of CdCHTs caused by strains.…”