scholarly journals Identifying and rationalizing the morphological, structural, and optical properties of β-Ag2MoO4 microcrystals, and the formation process of Ag nanoparticles on their surfaces: combining experimental data and first-principles calculations

2015 ◽  
Vol 16 (6) ◽  
pp. 065002 ◽  
Author(s):  
Maria T Fabbro ◽  
Carla Saliby ◽  
Larissa R Rios ◽  
Felipe A La Porta ◽  
Lourdes Gracia ◽  
...  
Keyword(s):  
Experimental Data ◽  
Optical Properties ◽  
First Principles ◽  
Formation Process ◽  
Ag Nanoparticles ◽  
First Principles Calculations ◽  
Structural And Optical Properties

Polyimide Electronic Structural and Optical Properties from First Principles Calculations

2011 ◽  
Vol 694 ◽  
pp. 597-601
Author(s):  
Jia Qi Lin ◽  
Jing Leng ◽  
Ming Hui Xia ◽  
Jun Hui Shi ◽  
Qing Guo Chi
Keyword(s):  
Optical Properties ◽  
Band Structure ◽  
Band Gap ◽  
First Principles ◽  
Energy Band ◽  
Spectral Characteristics ◽  
Energy Band Structure ◽  
First Principles Calculations ◽  
Structural And Optical Properties ◽  
The Relationship

The electronic structural and optical properties of Polyimide (PI) are studied by first principle method of density theory. It is shown that molecules orbit contribution of PI is derived from carbon 2p orbital and oxygen 2p orbital, respectively,and the band gap from the energy band structure is much smaller than that of the experimental value. It is also found that the band gap calculated from the absorption edge of absorption spectra is in agreement with the result of the energy band structure. Furthermore, the relationship between the formation of dielectric function peaks and other spectral characteristics is interpreted.

Electronic and optical properties of CeO2 from first principles calculations

2016 ◽  
Vol 8 (25) ◽  
pp. 5045-5052 ◽  
Author(s):  
Mohammed El Khalifi ◽  
Fabien Picaud ◽  
Mohamed Bizi
Keyword(s):  
Experimental Data ◽  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
First Principles Calculations ◽  
Electronic And Optical Properties

First principles calculations of the electronic structure of CeO2 nanoparticles (NPs) were performed to investigate published experimental data obtained by different spectroscopies.

scholarly journals The electronic and optical properties of Au decorated(1 01¯4) dolomite surface: A first principles calculations

2021 ◽  
Vol 21 ◽  
pp. 103827
Author(s):  
Jianrong Wang ◽  
Weibin Zhang ◽  
Qingfeng Wu ◽  
Shufang Gao ◽  
Yuanyuan Jin ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Electronic And Optical Properties

scholarly journals First-principles study on structural, electronic and optical properties of perovskite solid solutions KB1−xMgxI3 (B = Ge, Sn) toward water splitting photocatalysis

RSC Advances ◽  
2021 ◽  
Vol 11 (42) ◽  
pp. 26432-26443
Author(s):  
Chol-Hyok Ri ◽  
Yun-Sim Kim ◽  
Un-Gi Jong ◽  
Yun-Hyok Kye ◽  
Se-Hun Ryang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Water Splitting ◽  
Potassium Iodide ◽  
Solid Solutions ◽  
First Principles ◽  
Lead Free ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
First Principles Study

We propose lead-free potassium iodide perovskite solid solutions KBI3 with B-site mixing between Ge/Sn and Mg as potential candidates for photocatalysts based on systematic first-principles calculations.

Adsorption, sensing and optical properties of molecules on BC3 monolayer: First-principles calculations

2021 ◽  
Vol 271 ◽  
pp. 115266
Author(s):  
Zijia Zhao ◽  
Yongliang Yong ◽  
Ruilin Gao ◽  
Song Hu ◽  
Qingxiao Zhou ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
First Principles Calculations
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