First-principles calculations of electronic properties, surface stability and photocatalytic potentials of seleno-germanates A2GeSe4 (A = Mg; γ-Sr) surfaces for a promising visible light photocatalytic application

2020 ◽  
pp. 101799
Author(s):  
Abdu Barde ◽  
Daniel P. Joubert
Keyword(s):  
Visible Light ◽  
Electronic Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Surface Stability ◽  
Photocatalytic Application ◽  
Visible Light Photocatalytic

scholarly journals Impact of edge structures on interfacial interactions and efficient visible-light photocatalytic activity of metal–semiconductor hybrid 2D materials

2020 ◽  
Vol 10 (10) ◽  
pp. 3279-3289 ◽  
Author(s):  
Deobrat Singh ◽  
Pritam Kumar Panda ◽  
Nabil Khossossi ◽  
Yogendra Kumar Mishra ◽  
Abdelmajid Ainane ◽  
...  
Keyword(s):  
Optical Properties ◽  
Photocatalytic Activity ◽  
Visible Light ◽  
First Principles ◽  
2D Materials ◽  
First Principles Calculations ◽  
Interfacial Interactions ◽  
Electronic And Optical Properties ◽  
Visible Light Photocatalytic Activity ◽  
Visible Light Photocatalytic

The present work systematically investigates the structural, electronic, and optical properties of MoS2/Si2BN heterostructures based on first-principles calculations.

scholarly journals Towards high visible light photocatalytic activity in rare earth and N co-doped SrTiO3: a first principles evaluation and prediction

RSC Advances ◽  
2017 ◽  
Vol 7 (27) ◽  
pp. 16282-16289 ◽  
Author(s):  
Chao Zhang ◽  
Nan Jiang ◽  
Shiai Xu ◽  
Zheng Li ◽  
Xingliang Liu ◽  
...  
Keyword(s):  
Photocatalytic Activity ◽  
Rare Earth ◽  
Band Structure ◽  
Visible Light ◽  
Band Gap ◽  
First Principles ◽  
First Principles Calculations ◽  
Visible Light Photocatalytic Activity ◽  
Co Doped ◽  
Visible Light Photocatalytic

The band structure and photocatalytic activity of RE (La, Ce, Pr or Nd) mono-doped and RE–N co-doped SrTiO3 for band gap reduction are studied systematically using first principles calculations.

The mechanical and electronic properties of o-Fe2C, h-Fe3C, t-Fe5C2, m-Fe5C2 and h-Fe7C3 compounds: First-principles calculations

2021 ◽  
Vol 606 ◽  
pp. 412825
Author(s):  
Wei-Hong Liu ◽  
Wei Zeng ◽  
Fu-Sheng Liu ◽  
Bin Tang ◽  
Qi-Jun Liu ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
First Principles Calculations

Strain-induced semimetal-to-semiconductor transition and indirect-to-direct band gap transition in monolayer 1T-TiS2

RSC Advances ◽  
2015 ◽  
Vol 5 (102) ◽  
pp. 83876-83879 ◽  
Author(s):  
Chengyong Xu ◽  
Paul A. Brown ◽  
Kevin L. Shuford
Keyword(s):  
Band Gap ◽  
Electronic Properties ◽  
Plane Strain ◽  
Material Properties ◽  
First Principles ◽  
Tensile Strain ◽  
First Principles Calculations ◽  
Direct Band Gap ◽  
Direct Band ◽  
Uniform Plane

We have investigated the effect of uniform plane strain on the electronic properties of monolayer 1T-TiS2using first-principles calculations. With the appropriate tensile strain, the material properties can be transformed from a semimetal to a direct band gap semiconductor.

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