A first-principles theoretical simulation on the electronic structures and optical absorption properties for O vacancy and Ni impurity in TiO2 photocatalysts

2010 ◽  
Vol 71 (12) ◽  
pp. 1707-1712 ◽  
Author(s):  
Zhaohui Zhou ◽  
Mingtao Li ◽  
Liejin Guo
Keyword(s):  
Optical Absorption ◽  
First Principles ◽  
Electronic Structures ◽  
Absorption Properties ◽  
Tio2 Photocatalysts ◽  
Theoretical Simulation ◽  
O Vacancy

Pressure-dependent structural, electronic and optical properties of ZnO with native defect: A first-principles study

2016 ◽  
Vol 30 (27) ◽  
pp. 1650275 ◽  
Author(s):  
Yonghong Hu ◽  
Caixia Mao ◽  
Shengli Zhang ◽  
Bo Cai
Keyword(s):  
Optical Properties ◽  
Energy Range ◽  
First Principles ◽  
Electronic Structures ◽  
Calculated Result ◽  
Extreme Value ◽  
Native Defect ◽  
Research Results ◽  
Electronic And Optical Properties ◽  
O Vacancy

Defects are usually unavoidable in lattices and have great impacts on the electronic structures, which can also be adjusted by pressure. Here, we report a systemic first-principles investigation on the pressure-dependent electronic and optical properties of wurtzite ZnO containing O vacancy or Zn interstitial. The pressure is loaded in the range of 0–12 GPa. The calculated result shows that the top valence bandwidth of ZnO materials varies with the pressure loaded. In particular, the top valence bandwidth of ZnO with O vacancy under about 5 GPa gets an extreme value. Meanwhile, it is also found that there are different energy shifts in the optical spectrums with the increase of pressure. The influence of increasing pressure on the optical properties of ZnO containing Zn interstitial is found to be notable, especially in the energy range of 3.0–4.7 eV. So the electronic and optical properties of ZnO with native defect may be tuned through changing the pressure. Our research results may provide important references to the choice and production of ZnO-based ultraviolet photoelectric materials.

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.

scholarly journals Electronic and optical absorption properties of organic–inorganic perovskites as influenced by different long-chain diamine molecules: first-principles calculations

RSC Advances ◽  
2019 ◽  
Vol 9 (26) ◽  
pp. 14718-14726 ◽  
Author(s):  
Wangzhe Zhou ◽  
Dan Li ◽  
Di Zhang ◽  
Hu Tang ◽  
He Zhang ◽  
...  
Keyword(s):  
Optical Absorption ◽  
First Principles ◽  
First Principles Calculations ◽  
Absorption Properties ◽  
Photoelectric Properties ◽  
Photovoltaic Materials ◽  
Long Chain

Organic–inorganic perovskites have demonstrated significant promise as photovoltaic materials due to their excellent photoelectric properties.

First-principles calculations of structural, electronic, and optical absorption properties of CaCO3 Vaterite

2007 ◽  
Vol 435 (1-3) ◽  
pp. 59-64 ◽  
Author(s):  
S.K. Medeiros ◽  
E.L. Albuquerque ◽  
F.F. Maia ◽  
E.W.S. Caetano ◽  
V.N. Freire
Keyword(s):  
Optical Absorption ◽  
First Principles ◽  
First Principles Calculations ◽  
Absorption Properties

First-principles Studies on Optical Absorption of [010] Screw Dislocation in KDP Crystal

CrystEngComm ◽  
2021 ◽  
Author(s):  
Xuanyu Jiang ◽  
Yang Li ◽  
Liening Wei ◽  
Mingxia Xu ◽  
Lisong Zhang ◽  
...  
Keyword(s):  
Optical Absorption ◽  
Screw Dislocation ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
Potassium Dihydrogen Phosphate ◽  
Dihydrogen Phosphate ◽  
Total System ◽  
Kdp Crystal ◽  
Potassium Dihydrogen

The structure, total system energies, electronic structures and optical absorption of the [010] screw dislocation in potassium dihydrogen phosphate (KH2PO4, KDP) crystal are investigated in the framework of density functional...

scholarly journals A First-Principles Study on the Multiferroic Property of Two-Dimensional BaTiO3 (001) Ultrathin Film with Surface Ba Vacancy

Nanomaterials ◽  
2019 ◽  
Vol 9 (2) ◽  
pp. 269 ◽  
Author(s):  
Haigen Gao ◽  
Zhenxing Yue ◽  
Yande Liu ◽  
Jun Hu ◽  
Xiong Li
Keyword(s):  
Magnetic Moment ◽  
Spontaneous Polarization ◽  
First Principles ◽  
Electronic Structures ◽  
Ultrathin Film ◽  
Multiferroic Property ◽  
Polarization Pattern ◽  
Electronic Density ◽  
Grand Potential ◽  
O Vacancy

In this work, the multiferroic property of Ba-deficient BaTiO3 (001) ultrathin film is studied employing the first-principles approach. The BaTiO3 (001) ultrathin film is more energetically stable and behaves as a semiconductor relative to the (111) and (101) configurations, confirmed from the surface grand potential and electronic density of states. The electronic structures show that the O vacancy can switch the (001) film from a semi-conductor into a metal, while the Ba defect has a slight influence on the band gap, at a concentration of ~2.13%. In Ba-deficient (001) film, the spontaneous polarization pattern is changed and a spontaneous polarization parallel to the surface is observed. Furthermore, a magnetic moment is induced, and it is found to be originated from the O atoms in the supercell. Our results suggest that a strong magnetoelectric coupling occurs because the magnetic moment exhibits a 43.66% drop when the spontaneous polarization increases from 12.84 µC/cm2 to 23.99 µC/cm2 in the deficient BaTiO3 with m = 2 under the bi-axial compress stress field.

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