Room temperature ferromagnetism and visible light absorption of Fe-doped pentra-ZnO2 monolayer: First-principles calculations

2020 ◽  
Vol 754 ◽  
pp. 137729 ◽  
Author(s):  
Na Wang ◽  
Hong Zhang ◽  
Shu-Ling Wang ◽  
Yong-Zhe Zhang
Keyword(s):  
Visible Light ◽  
Light Absorption ◽  
First Principles ◽  
Room Temperature ◽  
Room Temperature Ferromagnetism ◽  
First Principles Calculations ◽  
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.

scholarly journals First-principles calculations of GaN:Gd nanowires: Carbon-dopants-induced room-temperature ferromagnetism

AIP Advances ◽  
2017 ◽  
Vol 7 (11) ◽  
pp. 115003 ◽  
Author(s):  
Ruikuan Xie ◽  
Huaizhong Xing ◽  
Yijie Zeng ◽  
Yuan Liang ◽  
Yan Huang ◽  
...  
Keyword(s):  
First Principles ◽  
Room Temperature ◽  
Room Temperature Ferromagnetism ◽  
First Principles Calculations
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