Electronic transitions of the transparent delafossite-type CuGa1−xCrxO2 system: first-principles calculations and temperature-dependent spectral experiments

2017 ◽  
Vol 5 (1) ◽  
pp. 183-191 ◽  
Author(s):  
Junyong Wang ◽  
Peng Zhang ◽  
Qinglin Deng ◽  
Kai Jiang ◽  
Jinzhong Zhang ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Theoretical Calculations ◽  
Electronic Transitions ◽  
First Principles Calculations ◽  
Temperature Dependent

The structure and optical properties of the CuGa1−xCrxO2 (CGCOx) system with 0 ≤ x ≤ 1 have been investigated by combining theoretical calculations and optical experiments.

Theoretical investigation on the interaction between groups in LAP crystal and its linear optical properties

2019 ◽  
Vol 33 (15) ◽  
pp. 1950156
Author(s):  
Lei Wang ◽  
Meixia Xiao ◽  
Bingtian Tu
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Energy Gap ◽  
Electronic Transitions ◽  
Electronic Interaction ◽  
First Principles Calculations ◽  
Nonlinear Optical Material ◽  
Kdp Crystal ◽  
Intergroup Interactions ◽  
Linear Optical Properties

LAP crystal is an excellent nonlinear optical material and it has some unexplained specificities, which makes the interaction between groups in molecule received much attention. In this paper, the first-principles calculations are performed to investigate the intergroup interactions by the electronic structure and optical properties of LAP crystal. The energy gap of LAP crystal is 5.02 eV, indicating that the electronic transition is easier than KDP crystal. The strong electronic interaction between the carboxyl, phosphate and guanidine groups is found. In addition, since the LAP molecule has the greatest dipole in [010] direction and the electronic transitions are most likely to occur between the carboxyl group, phosphate and guanidine groups located on both ends of the molecule along [010] direction, the LAP crystal shows specific optical properties in this direction. The results reveal the correlations between the optical properties and the intergroup interactions of LAP crystal.

Optical properties of prodigiosin and obatoclax: action spectroscopy and theoretical calculations

2015 ◽  
Vol 17 (39) ◽  
pp. 25946-25955 ◽  
Author(s):  
Evangeline Drink ◽  
Philippe Dugourd ◽  
Elise Dumont ◽  
Nils Aronssohn ◽  
Rodolphe Antoine ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Theoretical Calculations ◽  
Ion Binding ◽  
First Principles Calculations ◽  
Action Spectroscopy ◽  
Counter Ion ◽  
Counter Ion Binding

Action spectroscopy and first principles calculations are performed to characterize the optical properties of prodigiosin, and its sensibility to protonation, counter-ion binding, and isomerization.

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

scholarly journals The thermal stability of FAPbBr3 nanocrystals from temperature-dependent photoluminescence and first-principles calculations

RSC Advances ◽  
2020 ◽  
Vol 10 (72) ◽  
pp. 44373-44381
Author(s):  
Xiaozhe Wang ◽  
Qi Wang ◽  
Zhijun Chai ◽  
Wenzhi Wu
Keyword(s):  
First Principles ◽  
First Principle ◽  
First Principles Calculations ◽  
Temperature Dependent ◽  
Time Resolved ◽  
First Principle Calculations ◽  
Steady State Time ◽  
Time Resolved Photoluminescence ◽  
Thermal Stability Of ◽  
Temperature Dependent Photoluminescence

The thermal properties of FAPbBr3 perovskite nanocrystals (PNCs) is investigated by use of temperature-dependent steady-state/time-resolved photoluminescence and first-principle calculations.

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