Effects of external stress on the electronic structure and optical properties of [001]- and [111]-growth-axis semiconductor superlattices

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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First principles calculation of structural, electronic and optical properties of (001) and (110) growth axis (InN)/(GaN)n superlattices

Revista Mexicana de Física ◽

10.31349/revmexfis.67.7 ◽

2021 ◽

Vol 67 (1 Jan-Feb) ◽

pp. 7

Author(s):

B. Bachir Bouiadjra ◽

N. Mehnane ◽

N. Oukli

Keyword(s):

Optical Properties ◽

Density Functional ◽

Electronic Band Structure ◽

Scale Up ◽

Energy Scale ◽

First Principles Calculation ◽

Full Potential ◽

Electronic Band ◽

Electronic And Optical Properties ◽

Growth Axis

Based on the full potential linear muffin-tin orbitals (FPLMTO) calculation within density functional theory, we systematically investigate the electronic and optical properties of (100) and (110)-oriented (InN)/(GaN)n zinc-blende superlattice with one InN monolayer and with different numbers of GaN monolayers. Specifically, the electronic band structure calculations and their related features, like the absorption coefficient and refractive index of these systems are computed over a wide photon energy scale up to 20 eV. The effect of periodicity layer numbers n on the band gaps and the optical activity of (InN)/(GaN)n SLs in the both growth axis (001) and (110) are examined and compared. Because of prospective optical aspects of (InN)/(GaN)n such as light-emitting applications, this theoretical study can help the experimental measurements.

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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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