Intermolecular Interaction as the Origin of Red Shifts in Absorption Spectra of Zinc-Phthalocyanine from First-Principles

2013 ◽  
Vol 117 (44) ◽  
pp. 11246-11253 ◽  
Author(s):  
Susumu Yanagisawa ◽  
Taiga Yasuda ◽  
Kouji Inagaki ◽  
Yoshitada Morikawa ◽  
Kazuhiro Manseki ◽  
...  
Keyword(s):  
Intermolecular Interaction ◽  
Absorption Spectra ◽  
First Principles ◽  
Zinc Phthalocyanine

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption

X-ray absorption spectra of graphene from first-principles simulations

2010 ◽  
Vol 82 (15) ◽  
Author(s):  
Weijie Hua ◽  
Bin Gao ◽  
Shuhua Li ◽  
Hans Ågren ◽  
Yi Luo
Keyword(s):  
Absorption Spectra ◽  
First Principles ◽  
X Ray ◽  
X Ray Absorption

First-principles study of the impact of chemical doping and functional groups on the absorption spectra of graphene

2021 ◽  
Author(s):  
Iyyappa Rajan Panneerselvam ◽  
Pranay Chakraborty ◽  
qiong nian ◽  
Yongfeng Lu ◽  
Yiliang Liao ◽  
...  
Keyword(s):  
Absorption Spectra ◽  
First Principles ◽  
Silicon Germanium ◽  
Rational Design ◽  
Dielectric Constants ◽  
Flat Band ◽  
Chemical Doping ◽  
Optical Processing ◽  
Electronic Band ◽  
The Impact

Abstract The rational design of the electronic band structures and the associated properties (e.g., optical) of advanced materials has remained challenging for crucial applications in optoelectronics, solar desalination, advanced manufacturing technologies, etc. In this work, using first-principles calculations, we studied the prospects of tuning the absorption spectra of graphene via defect engineering, i.e., chemical doping and oxidation. Our computational analysis shows that graphene functionalization with single hydroxyl and carboxylic acid fails to open a band gap in graphene. While single epoxide functionalization successfully opens a bandgap in graphene and increases absorptivity, however, other optical properties such as reflection, transmission, and dielectric constants are significantly altered. Boron and nitrogen dopants lead to p- and n-type doping, respectively, while fluorine dopants or a single-carbon atomic vacancy cannot create a significant bandgap in graphene. By rigorously considering the spin-polarization effect, we find that titanium, zirconium, and hafnium dopants can create a bandgap in graphene via an induced flat band around the Fermi level as well as the collapse of the Dirac cone. In addition, silicon, germanium, and tin dopants are also effective in improving the optical characteristics. Our work is important for future experimental work on graphene for laser and optical processing applications.

Doping site identification in 112 iron pnictides through a first-principles core-electron spectroscopic study

2019 ◽  
Vol 26 (4) ◽  
pp. 1367-1373 ◽  
Author(s):  
Haranath Ghosh ◽  
Soumyadeep Ghosh ◽  
Abyay Ghosh
Keyword(s):  
Absorption Spectra ◽  
Density Of States ◽  
First Principles ◽  
Density Functional ◽  
Chain Structure ◽  
Zigzag Chain ◽  
Superconducting Transition ◽  
Core Electron ◽  
Edge Absorption ◽  
Site Identification

Density functional theory based first-principles core-electron spectroscopic studies on iron-based superconducting 112 materials are presented. The existence of an extra As zigzag chain structure along with Fe–As planes in 112 materials is emphasised. Doping on an As site belonging to a chain by Sb is found to enhance the superconducting transition temperature. This is also shown from calculations with enhanced density of states when doped on chain-As. Therefore, As site identification in 112 is crucial. Theoretically computed As K-edge absorption spectra of two different types of As atoms for Ca0.85La0.15FeAs2 show a distinctly different nature. The sensitivities of As K-edge absorption spectra in the presence and absence of the `core-hole effect' are presented for future possible identification of the same experimentally. In both cases absorption spectra contain several features, the origins of which are thoroughly described in terms of site projected density of states results.

Optical properties of antiferroelectric Cs2Nb4O11: Absorption spectra and first-principles calculations

2011 ◽  
Vol 110 (10) ◽  
pp. 103515 ◽  
Author(s):  
H. L. Liu ◽  
C. R. Huang ◽  
G. F. Luo ◽  
W. N. Mei
Keyword(s):  
Optical Properties ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations

Optical Absorption Spectra and Polarizabilities of Silicon Carbide Nanotubes:  A First Principles Study

2007 ◽  
Vol 111 (51) ◽  
pp. 18864-18870 ◽  
Author(s):  
Lu Wang ◽  
Jing Lu ◽  
Guangfu Luo ◽  
Wei Song ◽  
Lin Lai ◽  
...  
Keyword(s):  
Silicon Carbide ◽  
Optical Absorption ◽  
Absorption Spectra ◽  
First Principles ◽  
Optical Absorption Spectra ◽  
First Principles Study ◽  
Silicon Carbide Nanotubes
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