First principle calculations of photocatalytic properties of bismuth oxyhalides considering van der Waals correction

2016 ◽  
Author(s):  
Shuhao Wu ◽  
Dingxin Wu
Keyword(s):  
Van Der Waals ◽  
Photocatalytic Properties ◽  
First Principle ◽  
First Principle Calculations ◽  
Bismuth Oxyhalides

scholarly journals Theoretical investigation of the vertical dielectric screening dependence on defects for few-layered van der Waals materials

RSC Advances ◽  
2019 ◽  
Vol 9 (69) ◽  
pp. 40309-40315 ◽  
Author(s):  
Amit Singh ◽  
Seunghan Lee ◽  
Hyeonhu Bae ◽  
Jahyun Koo ◽  
Li Yang ◽  
...  
Keyword(s):  
Dielectric Properties ◽  
Theoretical Investigation ◽  
Van Der Waals ◽  
First Principle ◽  
First Principle Calculations ◽  
Dielectric Screening ◽  
Van Der Waals Materials

First-principle calculations were employed to analyze the effects induced by vacancies of molybdenum (Mo) and sulfur (S) on the dielectric properties of few-layered MoS2.

Computational discovery of PtS2/GaSe van der Waals heterostructure for solar energy applications

2021 ◽  
Author(s):  
Rui Xiong ◽  
Rong Hu ◽  
Yinggan Zhang ◽  
Xuhui Yang ◽  
Peng Lin ◽  
...  
Keyword(s):  
Solar Energy ◽  
Van Der Waals ◽  
First Principle ◽  
Energy Applications ◽  
First Principle Calculations ◽  
Van Der Waals Heterostructure ◽  
Computational Discovery

2D van der Waals (vdW) heterostructures as potential materials for solar energy-related applications have been brought to the forefront for researchers. Here, by employing first-principle calculations, we proposed that PtS2/GaSe...

scholarly journals Mechanism of enhancing visible-light photocatalytic activity of BiVO4via hybridization of graphene based on a first-principles study

RSC Advances ◽  
2017 ◽  
Vol 7 (8) ◽  
pp. 4395-4401 ◽  
Author(s):  
Yuxuan Chen ◽  
Xinguo Ma ◽  
Di Li ◽  
Huihu Wang ◽  
Chuyun Huang
Keyword(s):  
Photocatalytic Activity ◽  
Visible Light ◽  
First Principles ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Interface Properties ◽  
First Principle ◽  
Dispersion Correction ◽  
First Principle Calculations ◽  
Visible Light Photocatalytic

The interface properties of the hybrid graphene/BiVO4(001) heterojunction were investigated by first-principle calculations incorporating semiempirical dispersion-correction schemes to describe correctly van der Waals interactions.

scholarly journals A First-Principle Study of Monolayer Transition Metal Carbon Trichalcogenides

2021 ◽  
Author(s):  
Muhammad Yar Khan ◽  
Yan Liu ◽  
Tao Wang ◽  
Hu Long ◽  
Miaogen Chen ◽  
...  
Keyword(s):  
Phonon Dispersion ◽  
Magnetic Ordering ◽  
Dimensional Structure ◽  
First Principle ◽  
Two Dimensional ◽  
Biaxial Strain ◽  
Half Metallic ◽  
First Principle Calculations ◽  
Potential Applications ◽  
External Strain

AbstractMonolayer MnCX3 metal–carbon trichalcogenides have been investigated by using the first-principle calculations. The compounds show half-metallic ferromagnetic characters. Our results reveal that their electronic and magnetic properties can be altered by applying uniaxial or biaxial strain. By tuning the strength of the external strain, the electronic bandgap and magnetic ordering of the compounds change and result in a phase transition from the half-metallic to the semiconducting phase. Furthermore, the vibrational and thermodynamic stability of the two-dimensional structure has been verified by calculating the phonon dispersion and molecular dynamics. Our study paves guidance for the potential applications of these two mono-layers in the future for spintronics and straintronics devices.

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