scholarly journals First principle study of electronic structures and optical absorption properties of O and S doped graphite phase carbon nitride (g-C3N4)6 quantum dots

2017 ◽  
Vol 66 (18) ◽  
pp. 187102
Author(s):  
Zhai Shun-Cheng ◽  
Guo Ping ◽  
Zheng Ji-Ming ◽  
Zhao Pu-Ju ◽  
Suo Bing-Bing ◽  
...  
Keyword(s):  
Quantum Dots ◽  
Optical Absorption ◽  
Electronic Structures ◽  
Carbon Nitride ◽  
First Principle ◽  
Absorption Properties ◽  
Graphite Phase

Photoluminescence and optical absorption properties of silicon quantum dots embedded in Si-rich silicon nitride matrices

2009 ◽  
Vol 129 (12) ◽  
pp. 1744-1746 ◽  
Author(s):  
Béchir Rezgui ◽  
Abel Sibai ◽  
Tetyana Nychyporuk ◽  
Mustapha Lemiti ◽  
Georges Brémond
Keyword(s):  
Quantum Dots ◽  
Silicon Nitride ◽  
Optical Absorption ◽  
Absorption Properties ◽  
Silicon Quantum Dots

Tuning band gaps and optical absorption of BiOCl through doping and strain: insight form DFT calculations

2017 ◽  
Vol 19 (31) ◽  
pp. 20968-20973 ◽  
Author(s):  
Le Zhang ◽  
Zhen-Kun Tang ◽  
Woon-Ming Lau ◽  
Wen-Jin Yin ◽  
Shu-Xian Hu ◽  
...  
Keyword(s):  
Optical Properties ◽  
Optical Absorption ◽  
Dft Calculations ◽  
Electronic Structures ◽  
Band Gaps ◽  
First Principle ◽  
First Principle Calculations

Doping and strain were used to tune the electronic structures and optical properties of BiOCl using first principle calculations.

A comparison of optical properties of disc-like and spherical quantum dots

2018 ◽  
Vol 27 (03) ◽  
pp. 1850034
Author(s):  
Vildan Üstoğlu Ünal ◽  
Erem Birşey ◽  
Ertan Akşahin
Keyword(s):  
Quantum Dots ◽  
Refractive Index ◽  
Optical Properties ◽  
Optical Absorption ◽  
Electric Field ◽  
Electronic Structures ◽  
Electric Field Effect ◽  
Total Change ◽  
Absorption Increase ◽  
Mass Approximation

The optical properties of quantum dots (QDs) are of interest to many researchers. In this study, the optical coeefficients analyzed include the optical absorption, the refractive index; both the linear and nonlinear cases together with the electric field effect. The electronic structures of the disc-like and spherical QDs are calculated by using the effective-mass approximation. The results show that the total change in the refractive index and the optical absorption increase with increasing QD size, the peaks are shifted with the changing QD size. The nonlinear optical properties increase with the external electric field and the optical intensity. Comparison of QD types shows that the peaks are red-shifted for the disc-like QD and lower than those in the spherical QD case.

DFT study on electronic structures and optical absorption properties of C, S cation- doped SrTiO3

Open Physics ◽  
2009 ◽  
Vol 7 (4) ◽  
Author(s):  
Jiawen Liu ◽  
Lu Wang ◽  
Jihong Liu ◽  
Tianchi Wang ◽  
Weili Qu ◽  
...  
Keyword(s):  
Optical Properties ◽  
Optical Absorption ◽  
Visible Light ◽  
Valence Band ◽  
Electronic Structures ◽  
Function Theory ◽  
Density Function Theory ◽  
Absorption Properties ◽  
Valence Bands ◽  
Hybrid Orbitals

AbstractThe effects of C cation and S cation doping on the electronic structures and optical properties of SrTiO3 are investigated by density function theory (DFT) calculations. The calculated results reveal that the top of the valence band is predominately made up of the O 2p states for the pure SrTiO3. When SrTiO3 was doped with C cation and S cation, the top of the valence bands consists mainly of O 2p+C 2s hybrid orbitals and O 2p+S 3s hybrid orbitals, respectively. The band gap of SrTiO3 is narrowed by the doping with C cation and S cation, especially for the C and S-codoped SrTiO3. Moreover, the red shifts of the absorption edge are found by the calculated optical properties, which is consistent with reported experiment results. It is the explanation for their visible light respondency by the presence of C 2s and S 3s states on the upper edge of the valence band. All of these results can explain the good photocatalytic properties of C, S cation-codoped SrTiO3 under visible light irradiation.

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