scholarly journals Visible-light absorption and large band-gap bowing of GaN1−xSbxfrom first principles

2011 ◽  
Vol 84 (7) ◽  
Author(s):  
R. Michael Sheetz ◽  
Ernst Richter ◽  
Antonis N. Andriotis ◽  
Sergey Lisenkov ◽  
Chandrashekhar Pendyala ◽  
...  
Keyword(s):  
Visible Light ◽  
Band Gap ◽  
Light Absorption ◽  
First Principles ◽  
Visible Light Absorption

The origin of the enhanced photocatalytic activity of carbon nitride nanotubes: a first-principles study

2017 ◽  
Vol 5 (10) ◽  
pp. 4827-4834 ◽  
Author(s):  
Qian Gao ◽  
Shuanglin Hu ◽  
Yi Du ◽  
Zhenpeng Hu
Keyword(s):  
Photocatalytic Activity ◽  
Visible Light ◽  
Band Gap ◽  
Light Absorption ◽  
First Principles ◽  
Carbon Nitride ◽  
Oxidative Potential ◽  
Visible Light Absorption ◽  
First Principles Study

Being wrapped into nanotubes benefits both the band gap (visible light absorption) and oxidative potential of g-C3N4.

scholarly journals Sensitization of Perovskite Strontium Stannate SrSnO3towards Visible-Light Absorption by Doping

2014 ◽  
Vol 2014 ◽  
pp. 1-3 ◽  
Author(s):  
Hungru Chen ◽  
Naoto Umezawa
Keyword(s):  
Solar Energy ◽  
Visible Light ◽  
Band Gap ◽  
Light Absorption ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Visible Light Absorption ◽  
Dopant Level ◽  
Strontium Stannate ◽  
Hybrid Density Functional

Perovskite strontium stannate SrSnO3is a promising photocatalyst. However, its band gap is too large for efficient solar energy conversion. In order to sensitize SrSnO3toward visible-light activities, the effects of doping with various selected cations and anions are investigated by using hybrid density functional calculations. Results show that doping can result in dopant level to conduction band transitions which lie lower in energy compared to the original band gap transition. Therefore, it is expected that doping SrSnO3can induce visible-light absorption.

A computational study on the tunability of woven covalent organic frameworks for photocatalysis

2019 ◽  
Vol 21 (2) ◽  
pp. 546-553 ◽  
Author(s):  
Ke Chen ◽  
Li Yang ◽  
Ziye Wu ◽  
Changlun Chen ◽  
Jun Jiang ◽  
...  
Keyword(s):  
Visible Light ◽  
Metal Ions ◽  
Dihedral Angle ◽  
Light Absorption ◽  
First Principles ◽  
Computational Study ◽  
Central Metal ◽  
First Principles Calculations ◽  
Visible Light Absorption ◽  
Positively Charged

We show that the visible light absorption of COF-505 is tunable via altering central metal ions or the dihedral angle between two adjacent ligand groups by first-principles calculations. We also found that positively charged COF-505 with Pd(ii) exhibits appreciable O–H activation of the adsorbed H2O.

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