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.

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 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 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 Unraveling energy and charge transfer in type-II van der Waals heterostructures

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Junyi Liu ◽  
Zi Li ◽  
Xu Zhang ◽  
Gang Lu
Keyword(s):  
Energy Transfer ◽  
Charge Transfer ◽  
First Principles ◽  
Rational Design ◽  
Van Der Waals ◽  
Band Alignment ◽  
Type Ii ◽  
First Principles Calculations ◽  
Comprehensive Picture ◽  
Excitonic Effect

AbstractRecent experiments observed significant energy transfer in type-II van der Waals (vdW) heterostructures, such as WS2/MoSe2, which is surprising due to their staggered band alignment and weak spectral overlap. In this work, we carry out first-principles calculations to shed light on energy and charge transfer in WS2/MoSe2 heterostructure. Incorporating excitonic effect in nonadiabatic electronic dynamics, our first-principles calculations uncover a two-step process in competing energy and charge transfer, unravel their relative efficiencies and explore the means to control their competition. While both Dexter and Förster mechanisms can be responsible for energy transfer, they are shown to operate at different conditions. The excitonic effect is revealed to drive ultrafast energy and charge transfer in type-II WS2/MoSe2 heterostructure. Our work provides a comprehensive picture of exciton dynamics in vdW heterostructures and paves the way for rational design of novel vdW heterostructures for optoelectronic and photovoltaic applications.

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.

SIn2Te/TeIn2Se: a type-II heterojunction as water-splitting photocatalyst with high solar energy harvesting

2021 ◽  
Author(s):  
Peishen Shang ◽  
Chunxiao Zhang ◽  
Mengshi Zhou ◽  
Chaoyu He ◽  
Tao Ouyang ◽  
...  
Keyword(s):  
Energy Harvesting ◽  
Solar Energy ◽  
Water Splitting ◽  
First Principles ◽  
Type Ii ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Solar Energy Harvesting ◽  
Renewable Hydrogen

Searching for photocatalysts is crucial for the production of renewable hydrogen from water. Two-dimensional (2D) vdW heterojunctions show great potential. Using first- principles calculations within the HSE06 functional, we propose...

Intriguing electronic structures and optical properties of two-dimensional van der Waals heterostructures of Zr2CT2 (T = O, F) with MoSe2 and WSe2

2018 ◽  
Vol 6 (11) ◽  
pp. 2830-2839 ◽  
Author(s):  
Gul Rehman ◽  
S. A. Khan ◽  
B. Amin ◽  
Iftikhar Ahmad ◽  
Li-Yong Gan ◽  
...  
Keyword(s):  
Optical Properties ◽  
Material Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Van Der Waals ◽  
Transition Metal Dichalcogenides ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Van Der Waals Heterostructures ◽  
Metal Dichalcogenides

Based on (hybrid) first-principles calculations, material properties (structural, electronic, vibrational, optical, and photocatalytic) of van der Waals heterostructures and their corresponding monolayers (transition metal dichalcogenides and MXenes) are investigated.

Two-dimensional layered Janus-In2SeTe/C2N van der Waals heterostructures for photocatalysis and photovoltaics: first-principles calculations

2020 ◽  
Vol 44 (37) ◽  
pp. 16092-16100
Author(s):  
Xiao-Hua Li ◽  
Bao-Ji Wang ◽  
Hui Li ◽  
Xue-Feng Yang ◽  
Rui-Qi Zhao ◽  
...  
Keyword(s):  
Dft Calculations ◽  
First Principles ◽  
Sustainable Energy ◽  
Van Der Waals ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Van Der Waals Heterostructures ◽  
Potential Applications

Through DFT calculations, Janus-In2SeTe/C2N heterostructures are found to have great potential applications in the fields of clean and sustainable energy.

Theoretical Study of Atoms Filled in Carbon Nanotubes

2016 ◽  
Vol 13 (10) ◽  
pp. 6974-6977
Author(s):  
Shuwen Cui ◽  
Weiwei Liu ◽  
Xiaosong Wang
Keyword(s):  
Carbon Nanotubes ◽  
First Principles ◽  
Density Functional ◽  
Theoretical Study ◽  
Local Density ◽  
First Principles Calculations ◽  
Functional Theory ◽  
One Dimensional ◽  
Local Density Functional Theory ◽  
Foreign Materials

The nano-sized quasi-one dimensional hollow cores of carbon nanotubes make it possible for them to be filled with and wetted by foreign materials. With C, S and Se atoms as example, we have studied the filling and wetting of these atoms into carbon nanotubes from local density functional theory in first principles calculations. The results suggest that the effect of nanotube length is negligible when it exceeds 3.6 Å, there is a relation between nanotube diameter and filling and wetting. Our studies would be important implications for the further use of carbon nanotubes.

Sign in / Sign up

Export Citation Format

Share Document