Structure, electric, elastic and optical properties of Mn2+-doped MgAl2O4 spinel with/without an O-vacancy

ABSTRACTDensity Functional Theory calculations of electronic and optical properties of NiO, with and without O vacancies, are the focus of this work. Two bands, one fully occupied and the other unoccupied, induced by an O vacancy, are found in the gap. These energy levels are identified and analyzed by means of a local density of states (LDOS) calculation, and notable crystal field splitting can be seen. The real and imaginary parts of the dielectric function are calculated, and an additional optical transition can be seen at lower energy, which can be attributed to the O vacancy induced state in the band gap.

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

Modern Physics Letters B ◽

10.1142/s0217984916502754 ◽

2016 ◽

Vol 30 (27) ◽

pp. 1650275 ◽

Cited By ~ 3

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.

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Electronic Structures and Optical Properties of the O Vacancy in ZnO

Acta Physico-Chimica Sinica ◽

10.3866/pku.whxb20110324 ◽

2011 ◽

Vol 27 (04) ◽

pp. 846-850 ◽

Cited By ~ 5

Author(s):

CHENG Li ◽

◽

ZHANG Zi-Ying ◽

SHAO Jian-Xin ◽

◽

...

Keyword(s):

Optical Properties ◽

Electronic Structures ◽

O Vacancy

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Optical properties of transition metal ion-doped MgAl2O4 spinel for laser application

physica status solidi (c) ◽

10.1002/pssc.200673872 ◽

2007 ◽

Vol 4 (3) ◽

pp. 1380-1383 ◽

Cited By ~ 29

Author(s):

Anis Jouini ◽

Akira Yoshikawa ◽

Alain Brenier ◽

Tsuguo Fukuda ◽

Georges Boulon

Keyword(s):

Optical Properties ◽

Transition Metal ◽

Metal Ion ◽

Laser Application ◽

Transition Metal Ion ◽

Mgal2o4 Spinel

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Tuning the phase transition temperature, electrical and optical properties of VO2 by oxygen nonstoichiometry: insights from first-principles calculations

RSC Advances ◽

10.1039/c6ra09449j ◽

2016 ◽

Vol 6 (77) ◽

pp. 73070-73082 ◽

Cited By ~ 18

Author(s):

Lanli Chen ◽

Xiaofang Wang ◽

Dongyun Wan ◽

Yuanyuan Cui ◽

Bin Liu ◽

...

Keyword(s):

Phase Transition ◽

Optical Properties ◽

Transition Temperature ◽

Electron Concentration ◽

First Principles ◽

Oxygen Nonstoichiometry ◽

First Principles Calculations ◽

Electrical And Optical Properties ◽

Work Functions ◽

O Vacancy

The O-vacancy in bulk VO2 gives rise to an increase in electron concentration, which induces a decrease in Tc. While, O-vacancy and O-adsorption on VO2(R) (1 1 0) and VO2(M) (0 1 1) surfaces could alter the work functions and in turn regulate Tc.

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Electronic and Optical Properties of Sn-Doped Zno with and without O Vacancy

Applied Mechanics and Materials ◽

10.4028/www.scientific.net/amm.576.9 ◽

2014 ◽

Vol 576 ◽

pp. 9-13

Author(s):

Xiao Chun Lai ◽

Yi Bin Hou ◽

Zhen Hui Sun ◽

Lan Li Chen

Keyword(s):

Optical Properties ◽

Fermi Level ◽

First Principles ◽

Electron Transition ◽

Low Energy ◽

Optical Absorption Edge ◽

Electronic And Optical Properties ◽

Sn Doping ◽

Doped Zno ◽

O Vacancy

A systematic study on electronic and optical properties of Sn-doped ZnO with and without O vacancy has been performed using first-principles method. Our results revealed that the band gap of Sn-doped ZnO without O vacancy become narrow, demonstrating as red-shift and the electrons near the Fermi level originates from the delocalized Sn-5s. However, as O vacancy is introduced, Sn-5p states locate near the Fermi level. Furthermore, it is found that the optical absorption edge has been obviously changed after Sn doping in ZnO with and without O vacancy. Interestingly, in the low energy region, one new peak is observed for Sn-doped ZnO with O vacancy, due to the electron transition between Sn-5p and O-2p. The calculated results identify that O vacancy can improve the absorption of the visible light in Sn-doped ZnO.

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