scholarly journals Visible Light Photo-oxidation of Model Pollutants Using CaCu3Ti4O12: An Experimental and Theoretical Study of Optical Properties, Electronic Structure, and Selectivity

2011 ◽  
Vol 133 (4) ◽  
pp. 1016-1032 ◽  
Author(s):  
Joanna H. Clark ◽  
Matthew S. Dyer ◽  
Robert G. Palgrave ◽  
Christopher P. Ireland ◽  
James R. Darwent ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Visible Light ◽  
Theoretical Study ◽  
Photo Oxidation

Electronic Structure and Optical Properties of Non-Metals (N, F, P, Cl, S)-Doped Cubic NaTaO3 by Density Functional Theory

2009 ◽  
Vol 79-82 ◽  
pp. 1245-1248 ◽  
Author(s):  
Pei Lin Han ◽  
Xiao Jing Wang ◽  
Yan Hong Zhao ◽  
Chang He Tang
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structure ◽  
Visible Light ◽  
Absorption Edge ◽  
Density Functional ◽  
Red Shift ◽  
Functional Theory ◽  
Photoactive Materials ◽  
Metal Doped

Electronic structure and optical properties of non-metals (N, S, F, P, Cl) -doped cubic NaTaO3 were investigated systematically by density functional theory (DFT). The results showed that the substitution of (N, S, P, Cl) for O in NaTaO3 was effective in narrowing the band-gap relative to the F-doped NaTaO3. The larger red shift of the absorption edge and the higher visible light absorption at about 520 nm were found for the (N and P)-doped NaTaO3. The excitation from the impurity states to the conduction band may account for the red shift of the absorption edge in an electron-deficiency non-metal doped NaTaO3. The obvious absorption in the visible light region for (N and P)-doped NaTaO3 provides an important guidance for the design and preparation of the visible light photoactive materials.

Tunable electronic and optical properties of the WS2/IGZO heterostructure via an external electric field and strain: a theoretical study

2019 ◽  
Vol 21 (27) ◽  
pp. 14713-14721 ◽  
Author(s):  
Hongyu Tang ◽  
Chunjian Tan ◽  
Huiru Yang ◽  
Kai Zheng ◽  
Yutao Li ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electric Field ◽  
Visible Light ◽  
External Electric Field ◽  
Theoretical Study ◽  
Uv Light ◽  
Mechanical Strain ◽  
Electronic And Optical Properties

The external mechanical strain can efficiently modulate the photoresponse of the WS2/IGZO heterostructure to the UV light and the visible light.

Theoretical Study on the Electronic Structure and Optical Properties of Mercury-Containing Diethynylfluorene Monomer, Oligomer, and Polymer

2005 ◽  
Vol 24 (3) ◽  
pp. 385-394 ◽  
Author(s):  
Yi Liao ◽  
Ji-Kang Feng ◽  
Li Yang ◽  
Ai-Min Ren ◽  
Hong-Xing Zhang
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Theoretical Study

scholarly journals Theoretical study on the electronic structure and second-order nonlinear optical properties of benzannulated or selenophene-annulated expanded helicenes

RSC Advances ◽  
2019 ◽  
Vol 9 (30) ◽  
pp. 17382-17390 ◽  
Author(s):  
Li-jing Gong ◽  
Chun-yu Liu ◽  
Cheng Ma ◽  
Wan-feng Lin ◽  
Jin-kai Lv ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Dft Calculations ◽  
Nonlinear Optical ◽  
Theoretical Study ◽  
Second Order ◽  
Nonlinear Optical Properties

The nonlinear optical properties of the studied helicenes were studied with the aid of the DFT calculations.

Theoretical study on electronic structure and optical properties of Ga0.75Al0.25N(0001) surface

2013 ◽  
Vol 273 ◽  
pp. 111-117 ◽  
Author(s):  
Yang Mingzhu ◽  
Chang Benkang ◽  
Hao Guanghui ◽  
Guo Jing ◽  
Wang Honggang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Theoretical Study

Optical Signature of the GaN (1010) Surface

1996 ◽  
Vol 449 ◽  
Author(s):  
C. Noguez ◽  
R. Esquivel-Sirvent ◽  
D. R. Alfonso ◽  
S. E. Ulloa ◽  
D. A. Drabold
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Dielectric Response ◽  
Theoretical Study ◽  
Tight Binding ◽  
Electronic Transitions ◽  
Surface Electronic Structure ◽  
Optical Signature ◽  
Tight Binding Method ◽  
Semi Empirical

ABSTRACTWe present a theoretical study of the optical properties of the GaN (1010) surface. We employed a semi-empirical tight-binding method to calculate the surface electronic structure. The parameters were adjusted to reproduce the correct band structure of the bulk wurzite GaN. These parameters were interpolated to the surface using Harrison’s rule. From the surface electronic structure the surface dielectric response was obtained. The dielectric response is analized in terms of surface-surface, and surface-bulk electronic transitions.

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