Effect of oxygen vacancy on electronic structure and optical spectra of SrO crystal

2021 ◽  
Vol 133 ◽  
pp. 105940
Author(s):  
Ru-xi Sun ◽  
Ting-yu Liu ◽  
Chun-yu Shi ◽  
Jia-mei Song ◽  
Kai-li Wu
Keyword(s):  
Electronic Structure ◽  
Oxygen Vacancy ◽  
Optical Spectra ◽  
Effect Of Oxygen

Effect of oxygen vacancy on electronic structure and electrochemical performance of MnMoO4: Computational simulation and experimental verification

2022 ◽  
Author(s):  
Xiaoli Li ◽  
Pengxi Li ◽  
Fangfang Wei ◽  
Xuemin Wang ◽  
Weiwen Han ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Hydrothermal Synthesis ◽  
Oxygen Vacancy ◽  
Electrochemical Performance ◽  
Specific Surface ◽  
Surface Area ◽  
Experimental Verification ◽  
Reduction Method ◽  
Computational Simulation ◽  
Effect Of Oxygen

Porous nanopetal of MnMoO4 with oxygen vacancy is prepared by hydrothermal synthesis and hydrogenation reduction method. The MnMoO4-OV porous nanopetal has a higher specific surface area together with a more...

scholarly journals Effect of Oxygen Vacancy Concentration on the Photocatalytic Hydrogen Evolution Performance of Anatase TiO2: DFT and Experimental Studies

2021 ◽  
Author(s):  
Shufang Jia ◽  
Jiaqi Gao ◽  
Qianqian Shen ◽  
Jinbo Xue ◽  
Zhuxia Zhang ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Oxygen Vacancy ◽  
Water Splitting ◽  
Vacancy Concentration ◽  
Experimental Studies ◽  
Chemical Properties ◽  
Electron Transition ◽  
Partial Density ◽  
Oxygen Vacancy Concentration ◽  
Effect Of Oxygen

Abstract Oxygen vacancies (OVs) are important for changing the geometric and electronic structure as well as the chemical properties of anatase TiO2. In this work, we performed a DFT calculation on the electronic structure and catalytic performance of anatase TiO2 (101) with different numbers of OVs. A comparison of the measured XRD results with the simulated ones of TiO2 demonstrates that OVs can cause changes in the crystal structure. The changes in the electronic structure (Mulliken charges, band structure, and partial density of states) and water splitting on TiO2 (101) surfaces were investigated as a function of oxygen vacancy concentration. The results show that the introduction of oxygen vacancy forms impurity levels below the conduction band of Ti 3d orbitals, and electrons can gradually transit from VB to CB through the impurity levels. However, when oxygen vacancy concentration is too high, the maximum electron transition energy increases and the promotion effect of oxygen vacancy on water splitting is weakened. This work would provide more enlightenment and information for the design of defective TiO2 with higher photocatalytic activity.

Rationalizing the Effect of Oxygen Vacancy on Oxygen Electrocatalysis in Li–O 2 Battery

Small ◽  
2020 ◽  
Vol 16 (24) ◽  
pp. 2001812 ◽  
Author(s):  
Jiabao Li ◽  
Chaozhu Shu ◽  
Chunhai Liu ◽  
Xianfei Chen ◽  
Anjun Hu ◽  
...  
Keyword(s):  
Oxygen Vacancy ◽  
Effect Of Oxygen

Effects of oxygen vacancy on the electronic structure and multiferroics in sol–gel derived Pb0.8Co0.2TiO3 thin films

2013 ◽  
Vol 42 (28) ◽  
pp. 10358 ◽  
Author(s):  
Hanqing Zhao ◽  
Jiaou Wang ◽  
Linxing Zhang ◽  
Yangchun Rong ◽  
Jun Chen ◽  
...  
Keyword(s):  
Thin Films ◽  
Electronic Structure ◽  
Oxygen Vacancy ◽  
Sol Gel

Study on the optical spectra of the oxygen vacancy in ZnWO4 crystal

2021 ◽  
pp. 2150471
Author(s):  
Gaiping Lian ◽  
Tingyu Liu ◽  
Le Yu
Keyword(s):  
Oxygen Vacancy ◽  
Density Functional ◽  
Defect Formation ◽  
Finite Size ◽  
Optical Spectra ◽  
Functional Method ◽  
Hybrid Functional ◽  
Electron Phonon Coupling ◽  
Correction Scheme ◽  
The Density Functional Theory

ZnWO4 is easy to color, which will reduce the luminous efficiency of the crystal and limit the application of the crystal. In order to study the origin of the color in the crystal, in this paper, the effects of the oxygen vacancy on the optical properties for the ZnWO4 crystal have been studied based on the density functional theory (DFT). The hybrid functional method (HSE) and the finite-size correction scheme (FNV) are used to correct the band edge problem and eliminate the artificial interaction of the charged defects, respectively. On the basis of the corrected defect formation energy, we obtain the optical spectra of the [Formula: see text] and [Formula: see text] centers containing electron-phonon coupling. The calculated absorption and luminescence peaks are at 2.54 eV and 0.79 eV for the [Formula: see text] center and at 2.98 eV and 1.09 eV for the [Formula: see text] center, respectively. The calculated absorption band of the [Formula: see text] center is close to the experimental value of 2.48 eV (500 nm), so we speculate that the coloring of the ZnWO4 crystal is related to the [Formula: see text] center. Meanwhile, the existence of oxygen vacancy makes ZnWO4 crystal to have self-absorption and to increase decay time, which greatly affects the scintillation properties of the crystal.

Effects of strain and oxygen vacancy on the electronic structure of (SrMnO3)2/(LaAlO3)2.5 (001) heterostructure

2022 ◽  
Vol 624 ◽  
pp. 413310
Author(s):  
Xiaorui Hu ◽  
Ren R ◽  
Yimin Xu ◽  
Zubaria Maroof
Keyword(s):  
Electronic Structure ◽  
Oxygen Vacancy

scholarly journals Oxygen vacancy and doping atom effect on electronic structure and optical properties of Cd2SnO4

RSC Advances ◽  
2018 ◽  
Vol 8 (2) ◽  
pp. 640-646 ◽  
Author(s):  
Mei Tang ◽  
JiaXiang Shang ◽  
Yue Zhang
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Oxygen Vacancy ◽  
Density Functional ◽  
Generalized Gradient ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
La Doped ◽  
Doping Atom ◽  
Atom Effect

The electronic structure and optical properties of oxygen vacancy and La-doped Cd2SnO4 were calculated using the plane-wave-based pseudopotential method based on the density functional theory (DFT) within the generalized gradient approximation (GGA).

Optical spectra and electronic structure of poly(3-methylthiophene)

1987 ◽  
Vol 18 (1-3) ◽  
pp. 225-228 ◽  
Author(s):  
S. Hasegawa ◽  
K. Kamiya ◽  
J. Tanaka ◽  
M. Tanaka
Keyword(s):  
Electronic Structure ◽  
Optical Spectra
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