scholarly journals Tuning the electronic, optical and structural properties of GaS/C2N van der Waals heterostructure for photovoltaic application: first-principle calculations

2020 ◽  
Vol 2 (3) ◽  
Author(s):  
Seiso Emmanuel Tsoeu ◽  
Francis Opoku ◽  
Penny Poomani Govender
Keyword(s):  
Structural Properties ◽  
Van Der Waals ◽  
First Principle ◽  
First Principle Calculations ◽  
Photovoltaic Application ◽  
Van Der Waals Heterostructure

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 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.

scholarly journals Structural Properties of Scandium Chalcogenides via First Principle Calculations

2020 ◽  
Vol 1531 ◽  
pp. 012047
Author(s):  
Pavas ◽  
Neha Munjal ◽  
Agnibha Das Majumdar ◽  
Uma Kamboj ◽  
Ankit Kumar
Keyword(s):  
Structural Properties ◽  
First Principle ◽  
First Principle Calculations

scholarly journals First-principle calculations of structural properties and effective-mass of zinc-blende ZnTe and CdTe

2005 ◽  
Vol 54 (11) ◽  
pp. 5293
Author(s):  
Duan He ◽  
Chen Xiao-Shuang ◽  
Sun Li-Zhong ◽  
Zhou Xiao-Hao ◽  
Lu Wei
Keyword(s):  
Effective Mass ◽  
Structural Properties ◽  
First Principle ◽  
First Principle Calculations ◽  
Zinc Blende

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.

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