Electronic structure and optical properties of Ag-doping and Zn vacancy impurities in ZnS

Using first-principle calculations, the geometrical structure, the electronic and optical properties of Ag-doped ZnO(0001) surface have been investigated. We found that Ag-doped ZnO(0001) surface is more easily formed on the first layer. On the other hand, the doped surface has gradually become an equipotential body, showing obvious metallic characteristics. We found that a new peak appeared in the low energy region after Ag doping, which was mainly due to the electron transition between the two orbital levels of Ag-4d and O-2p.

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Electronic structure and optical properties of Cu-doping and Zn vacancy impurities in ZnTe

Journal of Molecular Modeling ◽

10.1007/s00894-013-1901-1 ◽

2013 ◽

Vol 19 (9) ◽

pp. 3805-3812 ◽

Cited By ~ 3

Author(s):

Qing-Fang Li ◽

Ge Hu ◽

Qing She ◽

Jing Yao ◽

Wen-Jiang Feng

Keyword(s):

Optical Properties ◽

Electronic Structure ◽

Cu Doping ◽

Zn Vacancy

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Structural/Property Relationships for Optical Materials

MRS Proceedings ◽

10.1557/proc-329-215 ◽

1993 ◽

Vol 329 ◽

Author(s):

Vivien D.

Keyword(s):

Crystal Structure ◽

Optical Properties ◽

Electronic Structure ◽

Chemical Composition ◽

Field Strength ◽

Optical Materials ◽

Site Occupancy ◽

Laser Materials ◽

Crystal Field Strength ◽

The Matrix

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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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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