2D multifunctional SiAs2/GeAs2 van der waals heterostructure

2021 ◽  
Author(s):  
Leihao Feng ◽  
Xi Zhang ◽  
Quan Zheng ◽  
Ya Nie ◽  
Gang Xiang
Keyword(s):  
Van Der Waals ◽  
Band Alignment ◽  
Type I ◽  
Type Ii ◽  
Light Emitting ◽  
Van Der Waals Heterostructure ◽  
Structural And Electronic Properties ◽  
Effect Transistor ◽  
Single Field ◽  
Silvaco Atlas

Abstract The structural and electronic properties of two-dimensional (2D) SiAs2/GeAs2 van der Waals heterostructure (vdWH) and its applications are investigated by combing first-principles calculations and Silvaco Atlas simulations. The stable SiAs2/GeAs2 vdWH exhibits an indirect bandgap of 0.99 eV in type II band alignment for light detection and energy harvesting. The vdWH can exhibit a direct bandgap up to 0.66 eV by applying an appropriate electric field (Eext). Due to the Eext induced charge redistribution, its band alignment can be transformed from type II to type I for light-emitting. Further simulation shows that the band alignment of SiAs2/GeAs2 vdWH can be tuned back and forth between type II and type I by gate voltage in a single field-effect transistor for multiple functional applications. These results may be useful for applications of the SiAs2/GeAs2 heterostructure in future electronic and optoelectronic devices.

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.

Vertical strain and electric field tunable electronic properties of type-II band alignment C2N/InSe van der Waals heterostructure

2019 ◽  
Vol 716 ◽  
pp. 155-161 ◽  
Author(s):  
Khang D. Pham ◽  
Nguyen N. Hieu ◽  
Le M. Bui ◽  
Huynh V. Phuc ◽  
Bui D. Hoi ◽  
...  
Keyword(s):  
Electric Field ◽  
Electronic Properties ◽  
Van Der Waals ◽  
Band Alignment ◽  
Type Ii ◽  
Vertical Strain ◽  
Van Der Waals Heterostructure

scholarly journals PN/PAs-WSe2 van der Waals heterostructures for solar cell and photodetector

2020 ◽  
Vol 10 (1) ◽  
Author(s):  
Xinyi Zheng ◽  
Yadong Wei ◽  
Kaijuan Pang ◽  
Ngeywo Kaner Tolbert ◽  
Dalin Kong ◽  
...  
Keyword(s):  
Refractive Index ◽  
Solar Cells ◽  
Negative Refractive Index ◽  
Wide Spectrum ◽  
Van Der Waals ◽  
Band Alignment ◽  
Ultraviolet Region ◽  
Type I ◽  
Type Ii ◽  
Van Der Waals Heterostructures

Abstract By first-principles calculations, we investigate the geometric stability, electronic and optical properties of the type-II PN-WSe2 and type-I PAs-WSe2 van der Waals heterostructures(vdWH). They are p-type semiconductors with indirect band gaps of 1.09 eV and 1.08 eV based on PBE functional respectively. By applying the external gate field, the PAs-WSe2 heterostructure would transform to the type-II band alignment from the type-I. With the increasing of magnitude of the electric field, two heterostructures turn into the n-type semiconductors and eventually into metal. Especially, PN/PAs-WSe2 vdWH are both high refractive index materials at low frequencies and show negative refractive index at high frequencies. Because of the steady absorption in ultraviolet region, the PAs-WSe2 heterostructure is a highly sensitive UV detector material with wide spectrum. The type-II PN-WSe2 heterostructure possesses giant and broadband absorption in the near-infrared and visible regions, and its solar power conversion efficiency of 13.8% is higher than the reported GaTe–InSe (9.1%), MoS2/p-Si (5.23%) and organic solar cells (11.7%). It does project PN-WSe2 heterostructure a potential for application in excitons-based solar cells.

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 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 of Two-Dimensional WSSe/BSe van der Waals Heterostructure with High Solar-to-Hydrogen Efficiency

Catalysts ◽  
2021 ◽  
Vol 11 (8) ◽  
pp. 991
Author(s):  
Zhengyang Zhu ◽  
Kai Ren ◽  
Huabing Shu ◽  
Zhen Cui ◽  
Zhaoming Huang ◽  
...  
Keyword(s):  
First Principles ◽  
Van Der Waals ◽  
Band Alignment ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Type I ◽  
First Principles Calculations ◽  
Van Der Waals Heterostructure ◽  
Stacking Pattern ◽  
Optical And Electronic Properties

In this paper, the optical and electronic properties of WSSe/BSe heterostructure are investigated by first-principles calculations. The most stable stacking pattern of the WSSe/BSe compounds is formed by van der Waals interaction with a thermal stability proved by ab initio molecular dynamics simulation. The WSSe/BSe heterostructure exhibits a type-I band alignment with direct bandgap of 2.151 eV, which can improve the effective recombination of photoexcited holes and electrons. Furthermore, the band alignment of the WSSe/BSe heterostructure can straddle the water redox potential at pH 0–8, and it has a wide absorption range for visible light. In particular, the solar-to-hydrogen efficiency of the WSSe/BSe heterostructure is obtained at as high as 44.9% at pH 4 and 5. All these investigations show that the WSSe/BSe heterostructure has potential application in photocatalysts to decompose water.

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.

Sign in / Sign up

Export Citation Format

Share Document