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.

Electronic and optical properties of CsPb2Br5: A first-principles study

2019 ◽  
Vol 33 (22) ◽  
pp. 1950266 ◽  
Author(s):  
Mingge Jin ◽  
Zhibing Li ◽  
Feng Huang ◽  
Weiliang Wang
Keyword(s):  
Optical Properties ◽  
Optical Absorption ◽  
Visible Light ◽  
Band Gap ◽  
First Principles ◽  
First Principles Calculations ◽  
Hybrid Functional ◽  
Electronic And Optical Properties ◽  
Optical Absorbance ◽  
Indirect Band Gap

There are conflicting understandings of the electronic and optical properties of CsPb2Br5. We investigated the electronic and optical properties of CsPb2Br5 with first-principles calculations. It is confirmed that CsPb2Br5 is a semiconductor with an indirect band gap of 3.08 eV at GGA/PBE level and 3.72 eV at the HSE06 hybrid functional level. The PBE results demonstrate that the inclusion of SOC slightly reduces the band gap. We calculate the optical absorbance/emission spectrum of CsPb2Br5. It is found the optical absorption edges locate at 360–380 nm, shorter than the wavelength of visible light. Our results support the experimental results of Li et al. [Chem. Commun. 52 (2016) 11296] and Zhang et al. [J. Mater. Chem. C 6 (2018) 446].

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