scholarly journals Band Bending Mechanism in CdO/Arsenene Heterostructure: A Potential Direct Z-scheme Photocatalyst

2021 ◽  
Vol 9 ◽  
Author(s):  
Kai Ren ◽  
Ruxin Zheng ◽  
Jin Yu ◽  
Qingyun Sun ◽  
Jianping Li
Keyword(s):  
First Principles ◽  
2D Materials ◽  
Layered Materials ◽  
Band Alignment ◽  
Type Ii ◽  
Band Bending ◽  
Application Range ◽  
Bending Mechanism ◽  
Vdw Heterostructure ◽  
Vdw Interaction

For the few years, two-dimensional (2D) materials have aroused general focus. In order to expand the properties and application range of 2D materials, two different layered materials are usually combined into heterostructure through van der Waals (vdW) interaction. In this research, based on first-principles simulation, we propose CdO/Arsenene (CdO/As) vdW heterostructure as a semiconductor possessing a direct bandgap by 2.179 eV. Besides, the CdO/As vdW heterostructure presents type-II band alignment, which can be used as a remarkable photocatalyst. Importantly, the CdO/As heterostructure demonstrates a direct Z-type principle photocatalyst by exploring the band bending mechanism in the heterostructure. Furthermore, we calculated the light absorption characteristics of CdO/As vdW heterostructure by optical absorption spectrum and conversion efficiency of a novel solar-to-hydrogen efficiency (ηSTH) about 11.67%, which is much higher than that of other 2D photocatalysts. Our work can provide a theoretical guidance for the designing of Z-scheme photocatalyst.

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.

Type II Band Alignment inSi1−xGex/Si(001)Quantum Wells: The Ubiquitous Type I Luminescence Results from Band Bending

1997 ◽  
Vol 79 (2) ◽  
pp. 269-272 ◽  
Author(s):  
M. L. W. Thewalt ◽  
D. A. Harrison ◽  
C. F. Reinhart ◽  
J. A. Wolk ◽  
H. Lafontaine
Keyword(s):  
Quantum Wells ◽  
Band Alignment ◽  
Type I ◽  
Type Ii ◽  
Band Bending

Mechanical, thermal transport, electronic and photocatalytic properties of penta-PdPS, -PdPSe and -PdPTe monolayers explored by first-principles calculations

2021 ◽  
Author(s):  
Bohayra Mortazavi ◽  
Masoud Shahrokhi ◽  
Xiaoying Zhuang ◽  
Alexander V. Shapeev ◽  
Timon Rabczuk
Keyword(s):  
First Principles ◽  
Thermal Transport ◽  
2D Materials ◽  
Layered Materials ◽  
Photocatalytic Properties ◽  
Two Dimensional ◽  
First Principles Calculations

In the latest experimental advances in the field of two-dimensional (2D) materials, penta-PdPS and penta-PdPSe layered materials have been fabricated. In this work, we conduct first-principles calculations to explore the...

First-principles investigation of copper diffusion barrier performance in defective 2D layered materials

2022 ◽  
Author(s):  
Manareldeen Ahmed ◽  
Yan Li ◽  
Wenchao Chen ◽  
Erping Li
Keyword(s):  
Barrier Layer ◽  
Diffusion Barrier ◽  
First Principles ◽  
Energy Barrier ◽  
2D Materials ◽  
Diffusion Path ◽  
Layered Materials ◽  
Vacancy Defects ◽  
2D Layered Materials ◽  
Barrier Performance

Abstract This paper investigates the diffusion barrier performance of 2D layered materials with pre-existing vacancy defects using first-principles density functional theory. Vacancy defects in 2D materials may give rise to a large amount of Cu accumulation, and consequently, the defect becomes a diffusion path for Cu. Five 2D layered structures are investigated as diffusion barriers for Cu, i.e., graphene with C vacancy, hBN with B/N vacancy, and MoS2 with Mo/2S vacancy. The calculated energy barriers using climbing image - nudged elastic band show that MoS2-V2S has the highest diffusion energy barrier among other 2D layers, followed by hBN-VN and graphene. The obtained energy barrier of Cu on defected layer is found to be proportional to the length of the diffusion path. Moreover, the diffusion of Cu through vacancy defects is found to modulate the electronic structures and magnetic properties of the 2D layer. The charge density difference shows that there exists a considerable charge transfer between Cu and barrier layer as quantified by Bader charge. Given the current need for an ultra-thin diffusion barrier layer, the obtained results contribute to the field of application of 2D materials as Cu diffusion barrier in the presence of mono-vacancy defects.

Two-dimensional type-II g-C3N4/SiP–GaS heterojunctions as water splitting photocatalysts: first-principles predictions

2020 ◽  
Vol 22 (27) ◽  
pp. 15649-15657 ◽  
Author(s):  
Lei Hu ◽  
Wencai Yi ◽  
Tongde Rao ◽  
Jianting Tang ◽  
Chuanbo Hu ◽  
...  
Keyword(s):  
Visible Light ◽  
Water Splitting ◽  
First Principles ◽  
Band Alignment ◽  
Type Ii ◽  
Two Dimensional ◽  
Visible Light Driven

The g-C3N4/SiP-α, -β and -γ heterojunctions are all visible-light-driven water splitting photocatalysts with a type-II band alignment.

A two-dimensional GeSe/SnSe heterostructure for high performance thin-film solar cells

2019 ◽  
Vol 7 (18) ◽  
pp. 11265-11271 ◽  
Author(s):  
Yuliang Mao ◽  
Congsheng Xu ◽  
Jianmei Yuan ◽  
Hongquan Zhao
Keyword(s):  
First Principles ◽  
High Performance ◽  
Band Alignment ◽  
Thin Film Solar Cells ◽  
Photoelectric Conversion Efficiency ◽  
Type Ii ◽  
First Principles Calculations ◽  
Photoelectric Conversion ◽  
Direct Band Gap ◽  
Direct Band

Based on first-principles calculations, we demonstrated that a GeSe/SnSe heterostructure has a type-II band alignment and a direct band gap. The predicted photoelectric conversion efficiency (PCE) for the GeSe/SnSe heterostructure reaches 21.47%.

scholarly journals Tuning Electronic Properties of GaSe/Silicane Van der Waals Heterostructure by External Electric Field and Strain: A First-Principle Study

2021 ◽  
Vol 2021 ◽  
pp. 1-8
Author(s):  
Gang Xu ◽  
Hao Lei
Keyword(s):  
Electric Field ◽  
Band Gap ◽  
Van Der Waals ◽  
Band Alignment ◽  
Type I ◽  
First Principle ◽  
Type Ii ◽  
Direct Band Gap ◽  
Direct Band ◽  
Vdw Heterostructure

The electronic structure of GaSe/silicane (GaSe/SiH) van der Waals (vdW) heterostructure in response to a vertical electric field and strain was studied via first-principle calculations. The heterostructure had indirect band gap characteristics in the range [−1.0, −0.4] V/Å and direct band gap features in the range [−0.3, 0.2] V/Å. Furthermore, a type-II to type-I band alignment transition appeared at −0.7 and −0.3 V/Å. Additionally, the GaSe/SiH vdW heterostructure had a type-II band alignment under strain, but an indirect to direct band gap semiconductor transition occurred at −3%. These results indicated that the GaSe/SiH vdW heterostructure may have applications in novel nanoelectronic and optoelectronic devices.

scholarly journals Ab Initio Calculations for the Electronic, Interfacial and Optical Properties of Two-Dimensional AlN/Zr2CO2 Heterostructure

2021 ◽  
Vol 9 ◽  
Author(s):  
Kai Ren ◽  
Ruxin Zheng ◽  
Junbin Lou ◽  
Jin Yu ◽  
Qingyun Sun ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
2D Materials ◽  
Type I ◽  
Two Dimensional ◽  
Visible Light Region ◽  
Light Emitting ◽  
Light Emitting Devices ◽  
Light Region ◽  
Vdw Heterostructure

Recently, expanding the applications of two-dimensional (2D) materials by constructing van der Waals (vdW) heterostructures has become very popular. In this work, the structural, electronic and optical absorption performances of the heterostructure based on AlN and Zr2CO2 monolayers are studied by first-principles simulation. It is found that AlN/Zr2CO2 heterostructure is a semiconductor with a band gap of 1.790 eV. In the meanwhile, a type-I band structure is constructed in AlN/Zr2CO2 heterostructure, which can provide a potential application of light emitting devices. The electron transfer between AlN and Zr2CO2 monolayer is calculated as 0.1603 |e| in the heterostructure, and the potential of AlN/Zr2CO2 heterostructure decreased by 0.663 eV from AlN layer to Zr2CO2 layer. Beisdes, the AlN/Zr2CO2 vdW heterostructure possesses excellent light absorption ability of in visible light region. Our research provides a theoretical guidance for the designing of advanced functional heterostructures.

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