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.

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.

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.

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 1D/2D van der Waals Heterojunctions Composed of Carbon Nanotubes and a GeSe Monolayer

Nanomaterials ◽  
2021 ◽  
Vol 11 (6) ◽  
pp. 1565
Author(s):  
Yuliang Mao ◽  
Zheng Guo ◽  
Jianmei Yuan ◽  
Tao Sun
Keyword(s):  
Carbon Nanotubes ◽  
First Principles ◽  
Van Der Waals ◽  
Band Alignment ◽  
Photoelectric Conversion Efficiency ◽  
Type Ii ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Photoelectric Conversion ◽  
One Dimensional

Based on first-principles calculations, we propose van der Waals (vdW) heterojunctions composed of one-dimensional carbon nanotubes (CNTs) and two-dimensional GeSe. Our calculations show that (n,0)CNT/GeSe (n = 5–11) heterojunctions are stable through weak vdW interactions. Among these heterojunctions, (n,0)CNT/GeSe (n = 5–7) exhibit metallic properties, while (n,0)CNT/GeSe (n = 8–11) have a small bandgap, lower than 0.8 eV. The absorption coefficient of (n,0)CNT/GeSe (n = 8–11) in the ultraviolet and infrared regions is around 105 cm−1. Specifically, we found that (11,0)CNT/GeSe exhibits type-II band alignment and has a high photoelectric conversion efficiency of 17.29%, which suggests prospective applications in photoelectronics.

First-Principles Evaluation of the Potential of Borophene as a Monolayer Transparent Conductor

2017 ◽  
Author(s):  
Lyudmyla Adamska ◽  
Sridhar Sadasivam ◽  
Jonathan J. Foley ◽  
Pierre Darancet ◽  
Sahar Sharifzadeh
Keyword(s):  
First Principles ◽  
Density Functional ◽  
State Of The Art ◽  
Transparent Electrode ◽  
Visible Range ◽  
Two Dimensional ◽  
Transparent Conductor ◽  
Many Body ◽  
Functional Theory ◽  
Many Body Perturbation Theory

Two-dimensional boron is promising as a tunable monolayer metal for nano-optoelectronics. We study the optoelectronic properties of two likely allotropes of two-dimensional boron using first-principles density functional theory and many-body perturbation theory. We find that both systems are anisotropic metals, with strong energy- and thickness-dependent optical transparency and a weak (<1%) absorbance in the visible range. Additionally, using state-of-the-art methods for the description of the electron-phonon and electron-electron interactions, we show that the electrical conductivity is limited by electron-phonon interactions. Our results indicate that both structures are suitable as a transparent electrode.

Thermodynamic Stability of Hexagonal and Rhombohedral Bn at Cvd Conditions from Van der Waals Corrected First Principles Calculations

2019 ◽  
Author(s):  
Henrik Pedersen ◽  
Björn Alling ◽  
Hans Högberg ◽  
Annop Ektarawong
Keyword(s):  
Thin Films ◽  
Thermodynamic Stability ◽  
First Principles ◽  
Thermal Equilibrium ◽  
Density Functional ◽  
Van Der Waals ◽  
Chemical Vapor ◽  
First Principles Calculations ◽  
Functional Theory ◽  
The Stability

Thin films of boron nitride (BN), particularly the sp<sup>2</sup>-hybridized polytypes hexagonal BN (h-BN) and rhombohedral BN (r-BN) are interesting for several electronic applications given band gaps in the UV. They are typically deposited close to thermal equilibrium by chemical vapor deposition (CVD) at temperatures and pressures in the regions 1400-1800 K and 1000-10000 Pa, respectively. In this letter, we use van der Waals corrected density functional theory and thermodynamic stability calculations to determine the stability of r-BN and compare it to that of h-BN as well as to cubic BN and wurtzitic BN. We find that r-BN is the stable sp<sup>2</sup>-hybridized phase at CVD conditions, while h-BN is metastable. Thus, our calculations suggest that thin films of h-BN must be deposited far from thermal equilibrium.

scholarly journals The stability and electronic and photocatalytic properties of the ZnWO4 (010) surface determined from first-principles and thermodynamic calculations

RSC Advances ◽  
2021 ◽  
Vol 11 (38) ◽  
pp. 23477-23490
Author(s):  
Yonggang Wu ◽  
Jihua Zhang ◽  
Bingwei Long ◽  
Hong Zhang
Keyword(s):  
Phase Diagram ◽  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Thermodynamic Calculations ◽  
Photocatalytic Properties ◽  
Thermodynamic Approach ◽  
Functional Theory ◽  
Stability Phase Diagram ◽  
The Stability

The ZnWO4 (010) surface termination stability is studied using a density functional theory-based thermodynamic approach. The stability phase diagram shows that O-Zn, DL-W, and DL-Zn terminations of ZnWO4 (010) can be stabilized.

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
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