Effects of Zn Vacancy and Cu-doping Impurity on Electronic Structure and Optical Properties in ZnTe

AbstractIn this paper the relationships between the crystal structure, chemical composition and electronic structure of laser materials, and their optical properties are discussed. A brief description is given of the different laser activators and of the influence of the matrix on laser characteristics in terms of crystal field strength, symmetry, covalency and phonon frequencies. The last part of the paper lays emphasis on the means to optimize the matrix-activator properties such as control of the oxidation state and site occupancy of the activator and influence of its concentration.

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Controlling the non-linear optical properties of MgO by tailoring the electronic structure

Applied Physics B ◽

10.1007/s00340-020-7393-7 ◽

2020 ◽

Vol 126 (3) ◽

Author(s):

Mukhtar Hussain ◽

Hugo Pires ◽

Willem Boutu ◽

Dominik Franz ◽

Rana Nicolas ◽

...

Keyword(s):

Optical Properties ◽

Electronic Structure ◽

Non Linear ◽

Linear Optical Properties ◽

Linear Optical

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Synthesis and Optical Properties of B-Mg co-Doped ZnO Nanoparticles

Coatings ◽

10.3390/coatings11080882 ◽

2021 ◽

Vol 11 (8) ◽

pp. 882

Author(s):

Yuechan Li ◽

Yongli Li ◽

An Xie

Keyword(s):

Optical Properties ◽

Zno Nanoparticles ◽

Great Influence ◽

Structure Study ◽

Band Gap Energy ◽

One Pot ◽

Gap Energy ◽

Doping Impurity ◽

Shrinkage Effect ◽

Co Doped

Doping impurity into ZnO is an effective and powerful technique to tailor structures and enhance its optical properties. In this work, Zn1−xMgxO and Zn1−x−yMgxByO nanoparticles (x = 0, 0.1, 0.2, 0.3, 0.4; y = 0, 0.02, 0.04) were synthesized via one-pot method. It shows that the Mg and B dopants has great influence on crystallinity and surface morphology of ZnO nanoparticles, without changing the wurtzite structure of ZnO. The band structure study indicates that the competition of Conductive Band (CB) shift, Burstein–Moss (B-M) shift and Shrinkage effect will cause the band gap energy change in ZnO.

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DFT Study of Electronic Structure and Optical Properties of Kaolinite, Muscovite, and Montmorillonite

Crystals ◽

10.3390/cryst11060618 ◽

2021 ◽

Vol 11 (6) ◽

pp. 618

Author(s):

Layla Shafei ◽

Puja Adhikari ◽

Wai-Yim Ching

Keyword(s):

Mechanical Properties ◽

Optical Properties ◽

Electronic Structure ◽

Hydrogen Bonds ◽

Clay Minerals ◽

Clay Mineral ◽

Bond Order ◽

Deep Understanding ◽

Pharmaceutical Applications ◽

Structure Properties

Clay mineral materials have attracted attention due to their many properties and applications. The applications of clay minerals are closely linked to their structure and composition. In this paper, we studied the electronic structure properties of kaolinite, muscovite, and montmorillonite crystals, which are classified as clay minerals, by using DFT-based ab initio packages VASP and the OLCAO. The aim of this work is to have a deep understanding of clay mineral materials, including electronic structure, bond strength, mechanical properties, and optical properties. It is worth mentioning that understanding these properties may help continually result in new and innovative clay products in several applications, such as in pharmaceutical applications using kaolinite for their potential in cancer treatment, muscovite used as insulators in electrical appliances, and engineering applications that use montmorillonite as a sealant. In addition, our results show that the role played by hydrogen bonds in O-H bonds has an impact on the hydration in these crystals. Based on calculated total bond order density, it is concluded that kaolinite is slightly more cohesive than montmorillonite, which is consistent with the calculated mechanical properties.

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