DFT studies on the ligand effect on electronic and optical properties of three series of functionalized Ir(III) complexes

2018 ◽  
Vol 1151 ◽  
pp. 49-55
Author(s):  
Shujie Liu ◽  
Yangen Li ◽  
Xiaoying Hu ◽  
Xiangdong Liu ◽  
Bo Guan
RSC Advances ◽  
2015 ◽  
Vol 5 (6) ◽  
pp. 4599-4608 ◽  
Author(s):  
Hakkim Vovusha ◽  
Biplab Sanyal

The binding affinity of explosive molecules with 2D BN flakes is higher than G flakes due to more charge transfer in the BN-explosive complexes.


2021 ◽  
pp. 102868
Author(s):  
Houssam Eddine Hailouf ◽  
L. Gacem ◽  
A. Gueddim ◽  
K.O. Obodo ◽  
B. Bouhafs

1987 ◽  
Vol 48 (C5) ◽  
pp. C5-529-C5-532 ◽  
Author(s):  
F. LARUELLE ◽  
V. THIERRY-MIEG ◽  
M. C. JONCOUR ◽  
B. ETIENNE

2021 ◽  
Vol 67 (1 Jan-Feb) ◽  
pp. 7
Author(s):  
B. Bachir Bouiadjra ◽  
N. Mehnane ◽  
N. Oukli

Based on the full potential linear muffin-tin orbitals (FPLMTO) calculation within density functional theory, we systematically investigate the electronic and optical properties of (100) and (110)-oriented (InN)/(GaN)n zinc-blende superlattice with one InN monolayer and with different numbers of GaN monolayers. Specifically, the electronic band structure calculations and their related features, like the absorption coefficient and refractive index of these systems are computed over a wide photon energy scale up to 20 eV. The effect of periodicity layer numbers n on the band gaps and the optical activity of (InN)/(GaN)n SLs in the both  growth axis (001) and (110) are examined and compared. Because of prospective optical aspects of (InN)/(GaN)n such as light-emitting applications, this theoretical study can help the experimental measurements.


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