A first-principles study on the electronic and optical properties of a type-II C2N/g-ZnO van der Waals heterostructure

2021 ◽  
Vol 23 (6) ◽  
pp. 3963-3973
Author(s):  
Jianxun Song ◽  
Hua Zheng ◽  
Minxia Liu ◽  
Geng Zhang ◽  
Dongxiong Ling ◽  
...  
Keyword(s):  
Optical Properties ◽  
Dft Calculations ◽  
First Principles ◽  
Van Der Waals ◽  
Band Alignment ◽  
Type Ii ◽  
Electronic And Optical Properties ◽  
Direct Bandgap ◽  
Van Der Waals Heterostructure ◽  
Vdw Heterostructure

The structural, electronic and optical properties of a new vdW heterostructure, C2N/g-ZnO, with an intrinsic type-II band alignment and a direct bandgap of 0.89 eV at the Γ point are extensively studied by DFT calculations.

scholarly journals Strain-Induced Tunable Band Offsets in Blue Phosphorus and WSe2 van der Waals Heterostructure

Crystals ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 470
Author(s):  
Lingxia Zhang ◽  
Le Huang ◽  
Tao Yin ◽  
Yibin Yang
Keyword(s):  
First Principles ◽  
Compressive Strain ◽  
Van Der Waals ◽  
Spatial Separation ◽  
Band Alignment ◽  
Type Ii ◽  
First Principles Calculations ◽  
Band Offsets ◽  
Van Der Waals Heterostructure ◽  
Vdw Heterostructure

The electronic structure and band offsets of blue phosphorus/WSe2 van der Waals (vdW) heterostructure are investigated via performing first-principles calculations. Blue phosphorus/WSe2 vdW heterostructure exhibits modulation of bandgaps by the applied vertical compressive strain, and a large compressive strain of more than 23% leads to a semiconductor-to-metal transition. Blue phosphorus/WSe2 vdW heterostructure is demonstrated to have a type-II band alignment, which promotes the spontaneous spatial separation of photo-excited electrons and holes. Furthermore, electrons concentrating in BlueP and holes in WSe2 can be enhanced by applied compressive strain, resulting in an increase of carrier concentration. Therefore, these properties make blue phosphorus/WSe2 vdW heterostructure a good candidate for future applications in photodetection.

scholarly journals Electronic and photocatalytic properties of two-dimensional boron phosphide/SiC van der Waals heterostructure with direct type-II band alignment: a first principles study

RSC Advances ◽  
2020 ◽  
Vol 10 (53) ◽  
pp. 32027-32033
Author(s):  
Thi-Nga Do ◽  
M. Idrees ◽  
Bin Amin ◽  
Nguyen N. Hieu ◽  
Huynh V. Phuc ◽  
...  
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Van Der Waals ◽  
Band Alignment ◽  
Photocatalytic Properties ◽  
Type Ii ◽  
Two Dimensional ◽  
Functional Theory ◽  
Boron Phosphide ◽  
Van Der Waals Heterostructure

We investigate the structural, electronic, optical and photocatalytic properties of boron phosphide and SiC monolayers and their corresponding van der Waals heterostructure by density functional theory.

scholarly journals First principles study of electronic and optical properties and photocatalytic performance of GaN–SiS van der Waals heterostructure

RSC Advances ◽  
2021 ◽  
Vol 11 (52) ◽  
pp. 32996-33003
Author(s):  
S. S. Ullah ◽  
M. Farooq ◽  
H. U. Din ◽  
Q. Alam ◽  
M. Idrees ◽  
...  
Keyword(s):  
Optical Properties ◽  
Water Splitting ◽  
First Principles ◽  
Photocatalytic Performance ◽  
Van Der Waals ◽  
Two Dimensional ◽  
Promising Candidate ◽  
Photocatalytic Water Splitting ◽  
Electronic And Optical Properties ◽  
Van Der Waals Heterostructure

The two dimensional GaN–SiS van der Waals heterostructure is a promising candidate for optoelectronic and photocatalytic water splitting.

The InSe/SiH type-II van der Waals heterostructure as a promising water splitting photocatalyst: a first-principles study

2020 ◽  
Vol 22 (37) ◽  
pp. 21436-21444
Author(s):  
Wei Sheng ◽  
Ying Xu ◽  
Mingwei Liu ◽  
Guozheng Nie ◽  
Junnian Wang ◽  
...  
Keyword(s):  
Visible Light ◽  
Water Splitting ◽  
First Principles ◽  
High Efficiency ◽  
Van Der Waals ◽  
Band Alignment ◽  
Type Ii ◽  
First Principles Study ◽  
Van Der Waals Heterostructure

The type-II band alignment promotes InSe/SiH as a high efficiency photocatalyst for water splitting in visible light.

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