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.

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.

First-principles study of two-dimensional NbSe2H/g-ZnO van der Waals heterostructures as a water splitting photocatalyst

2021 ◽  
Author(s):  
Keat Hoe Yeoh ◽  
Khian-Hooi Chew ◽  
Tiem Leong Yoon ◽  
Robin Chang Yee Hui ◽  
Duu Sheng Ong
Keyword(s):  
Water Splitting ◽  
First Principles ◽  
Van Der Waals ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Van Der Waals Heterostructures ◽  
First Principles Study ◽  
Vdw Heterostructure

Based on first-principles calculations, we propose a new two-dimensional (2D) van der Waal (vdW) heterostructure that can be used as a photocatalyst for water splitting. The heterostructure consists of vertically...

Hydrogenation as a source of superconductivity in two-dimensional TiB2

2021 ◽  
pp. 2150057
Author(s):  
Hui Wang ◽  
Chen Pan ◽  
Sheng-Yan Wang ◽  
Hong Jiang ◽  
Yin-Chang Zhao ◽  
...  
Keyword(s):  
Perturbation Theory ◽  
Vibration Frequency ◽  
First Principles ◽  
Density Functional ◽  
Tensile Strain ◽  
2D Materials ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Density Functional Perturbation Theory ◽  
Potential Applications

Using first-principles calculations based on density functional perturbation theory, we demonstrate hydrogenation-induced superconductivity in monolayer TiB2H. Hydrogen adatoms destroy the Dirac state of monolayer TiB2 and monolayer TiB2H has a high vibration frequency. Monolayer TiB2H is a phonon-mediated superconductor. Monolayer TiB2H has a predicted [Formula: see text] of 8[Formula: see text]K, which further increases under external tensile strain. Thus, this study extends our understanding of superconductivity in two-dimensional (2D) materials and its potential applications.

Dioxin sensing properties of graphene and hexagonal boron nitride based van der Waals solids: a first-principles study

RSC Advances ◽  
2016 ◽  
Vol 6 (108) ◽  
pp. 107114-107126 ◽  
Author(s):  
M. Kamaraj ◽  
J. Vijaya Sundar ◽  
V. Subramanian
Keyword(s):  
Boron Nitride ◽  
Dft Calculations ◽  
Electronic Properties ◽  
First Principles ◽  
Hexagonal Boron Nitride ◽  
Van Der Waals ◽  
Two Dimensional ◽  
Sensing Properties ◽  
First Principles Study

The changes in the electronic properties of single and bilayers of graphene and hexagonal boron nitride two dimensional sheets have been investigated upon interaction with 2,3,7,8-tetrachlorodibenzo-p-dioxin by employing the DFT calculations.

scholarly journals Niobium oxide dihalides NbOX2: a new family of two-dimensional van der Waals layered materials with intrinsic ferroelectricity and antiferroelectricity

2019 ◽  
Vol 4 (5) ◽  
pp. 1113-1123 ◽  
Author(s):  
Yinglu Jia ◽  
Min Zhao ◽  
Gaoyang Gou ◽  
Xiao Cheng Zeng ◽  
Ju Li
Keyword(s):  
First Principles ◽  
Niobium Oxide ◽  
Van Der Waals ◽  
Layered Materials ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
New Family ◽  
Ferroelectricity And Antiferroelectricity

A new group of two-dimensional layered materials with intrinsic ferroelectricity and antiferroelectricity are identified through first-principles calculations.

van der Waals heterostructures based on MSSe (M = Mo, W) and graphene-like GaN: enhanced optoelectronic and photocatalytic properties for water splitting

2020 ◽  
Vol 22 (36) ◽  
pp. 20704-20711
Author(s):  
M. Idrees ◽  
Chuong V. Nguyen ◽  
H. D. Bui ◽  
Iftikhar Ahmad ◽  
Bin Amin
Keyword(s):  
Water Splitting ◽  
Geometric Structure ◽  
First Principles ◽  
Van Der Waals ◽  
Photocatalytic Properties ◽  
First Principles Calculations ◽  
Van Der Waals Heterostructures

The geometric structure, electronic, optical and photocatalytic properties of MSSe–g-GaN (M = Mo, W) van der Waals (vdW) heterostructures are investigated by performing first-principles calculations.

Black phosphorene/monolayer transition-metal dichalcogenides as two dimensional van der Waals heterostructures: a first-principles study

2016 ◽  
Vol 18 (10) ◽  
pp. 7381-7388 ◽  
Author(s):  
Baiqing You ◽  
Xiaocha Wang ◽  
Zhida Zheng ◽  
Wenbo Mi
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
First Principles ◽  
Van Der Waals ◽  
Transition Metal Dichalcogenides ◽  
Two Dimensional ◽  
Van Der Waals Heterostructures ◽  
First Principles Study ◽  
Black Phosphorene ◽  
Metal Dichalcogenides

The electronic structure of black phosphorene/XT2(X = Mo, W; T = S, Se, Te) two dimensional heterostructures is presented using the first-principles method.

Prediction of spin–orbital coupling effects on the electronic structure of two dimensional van der Waals heterostructures

2015 ◽  
Vol 17 (46) ◽  
pp. 31253-31259 ◽  
Author(s):  
Baiqing You ◽  
Xiaocha Wang ◽  
Wenbo Mi
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
2D Materials ◽  
Van Der Waals ◽  
Two Dimensional ◽  
Coupling Effects ◽  
Van Der Waals Heterostructures ◽  
Spin Orbital ◽  
First Principles Study ◽  
Spin Orbital Coupling

We report a first-principles study on the electronic structure of van der Waals (vdW) heterostructures consisting of two dimensional (2D) materials.

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