Calculation of Electronic and Optical Properties of Zinc-Blende MGX ZN1-X S

The electronic and optical properties of the MgxZn1-xS semiconductor ternary alloys crystallizing in the Zinc Blende structure are calculated using the empirical pseudopotential method (EPM) coupled with the virtual crystal approximation (VCA). The composition dependence of the direct and indirect band gap energies as well as the antisymmetric gap are investigated in the composition range 0 up to 1. Other quantities such as refractive index and coefficient of reflection are also obtained by means of different existing models. Our results are generally in good agreement with those available in the literature. The obtained informations could be useful for the feature design of blue wavelength optoelectronic devices.

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Electronic and optical properties of ternary alloys ZnxCd1−xS, ZnxCd1−xSe, ZnSxSe1−x, MgxZn1−xSe

Materials Science-Poland ◽

10.1515/msp-2017-0005 ◽

2017 ◽

Vol 35 (1) ◽

pp. 32-39

Author(s):

K. Benchikh ◽

H. Abid ◽

M. Benchehima

Keyword(s):

Optical Properties ◽

Detailed Comparison ◽

Ternary Alloys ◽

Band Structures ◽

Virtual Crystal Approximation ◽

Electronic And Optical Properties ◽

Empirical Pseudopotential Method ◽

Direct Band ◽

Alloy Concentration ◽

Good Agreement

AbstractThe empirical pseudopotential method (EPM) within the virtual crystal approximation (VCA) is used to calculate the electronic and optical properties of ternary alloys ZnxCd1−xS, ZnxCd1−xSe, ZnSxSe1−x and MgxZn1−xSe. The alloy band structures and energy gaps are calculated using VCA which incorporates the compositional disorder as an effective potential. The calculated band structures for the ZnxCd1−xS, ZnxCd1−xSe and ZnSxSe1−x alloys show a direct band gap in the whole range of the concentration except for the MgxZn1−xSe alloy which presents a crossover from the direct gap to the indirect one.Also the dependence of the refractive index on the concentration is calculated for each ternary alloy. This parameter is found to depend nonlinearly on the alloy concentration. A detailed comparison of our results with experimental data and works of other authors has led to a good agreement.

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Theoretical investigation of elastic, electronic, and optical properties of zinc-blende structure GaN under high pressure

Acta Physica Sinica ◽

10.7498/aps.60.117103 ◽

2011 ◽

Vol 60 (11) ◽

pp. 117103

Author(s):

Jiao Zhao-Yong ◽

Yang Ji-Fei ◽

Zhang Xian-Zhou ◽

Ma Shu-Hong ◽

Guo Yong-Liang

Keyword(s):

High Pressure ◽

Optical Properties ◽

Theoretical Investigation ◽

Electronic And Optical Properties ◽

Zinc Blende ◽

Zinc Blende Structure

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ChemInform Abstract: Structural, Elastic, Electronic and Optical Properties of Beryllium Chalcogenides BeX (X: S, Se, Te) with Zinc-Blende Structure

ChemInform ◽

10.1002/chin.201321001 ◽

2013 ◽

Vol 44 (21) ◽

pp. no-no

Author(s):

Lei Guo ◽

Ge Hu ◽

Shengtao Zhang ◽

Wenjiang Feng ◽

Zhipeng Zhang

Keyword(s):

Optical Properties ◽

Electronic And Optical Properties ◽

Zinc Blende ◽

Beryllium Chalcogenides ◽

Zinc Blende Structure

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Structural, elastic, electronic and optical properties of beryllium chalcogenides BeX (X=S, Se, Te) with zinc-blende structure

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2013.01.144 ◽

2013 ◽

Vol 561 ◽

pp. 16-22 ◽

Cited By ~ 22

Author(s):

Lei Guo ◽

Ge Hu ◽

Shengtao Zhang ◽

Wenjiang Feng ◽

Zhipeng Zhang

Keyword(s):

Optical Properties ◽

Electronic And Optical Properties ◽

Zinc Blende ◽

Beryllium Chalcogenides ◽

Zinc Blende Structure

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Energy gaps, valence and conduction charge densities and optical properties of GaAs1−xPx

International Journal of Modern Physics B ◽

10.1142/s0217979218501254 ◽

2018 ◽

Vol 32 (10) ◽

pp. 1850125 ◽

Cited By ~ 1

Author(s):

O. A. Al-Hagan ◽

H. Algarni ◽

N. Bouarissa ◽

T. F. Alhuwaymel ◽

M. Ajmal Khan

Keyword(s):

Optical Properties ◽

Visible Spectrum ◽

Ternary Alloys ◽

Light Emitters ◽

Virtual Crystal Approximation ◽

Charge Densities ◽

Zinc Blende ◽

Good Accord ◽

Phosphorous Content ◽

Pseudopotential Approach

The electronic structure and its derived valence and conduction charge distributions along with the optical properties of zinc-blende GaAs[Formula: see text]P[Formula: see text] ternary alloys have been studied. The calculations are performed using a pseudopotential approach under the virtual crystal approximation (VCA) which takes into account the compositional disorder effect. Our findings are found to be generally in good accord with experiment. The composition dependence of direct and indirect bandgaps showed a clear bandgap bowing. The nature of the gap is found to depend on phosphorous content. The bonding and ionicity of the material of interest have been examined in terms of the anti-symmetric gap and charge densities. The variation in the optical constants versus phosphorous concentration has been discussed. The present investigation may give a useful applications in infrared and visible spectrum light emitters.

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Structural, Optical, and Magnetic Properties of Gd Doped CdTe Quantum Dots for Magnetic Imaging Applications

ECS Journal of Solid State Science and Technology ◽

10.1149/2162-8777/ac4bad ◽

2022 ◽

Author(s):

Shanmugapriya V ◽

Bharathi S ◽

Esakkinaveen D ◽

Arunpandiyan S ◽

Selvakumar B ◽

...

Keyword(s):

Optical Properties ◽

Plane Waves ◽

Theoretical Data ◽

Blue Shift ◽

Generalized Gradient ◽

Electronic And Optical Properties ◽

Magnetic Imaging ◽

Optical Applications ◽

Indirect Band Gap ◽

Pseudo Potential

Abstract The effect of pressure on the electronic and optical properties of SrAl2O4 up to 25 GPa was studied by means of the pseudo-potential plane waves method within the generalized gradient approximation for exchange and correlation. The calculated lattice parameters are consistent with available experimental and theoretical data. By analyzing the electronic and optical properties, the pressure dependences of the electronic structures and optical constants were investigated. The band structures show an indirect band gap for this compound and the calculated band gaps expend with increasing pressure. Meanwhile, the optical properties including the dielectric spectra, absorption coefficient spectra, reflectivity, and the real part of the refractive index spectra in the low energy range have a blue shift. Given this, the optical properties of SrAl2O4 could be tuned by changing pressure to some degree, which is beneficial to the optical applications.

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Electronic and optical properties of zinc-blende GeC by first principles study

Modern Physics Letters B ◽

10.1142/s0217984915501031 ◽

2015 ◽

Vol 29 (20) ◽

pp. 1550103

Author(s):

Jinhui Zhai ◽

Jinguang Zhai ◽

Ajun Wan

Keyword(s):

Optical Properties ◽

First Principles ◽

Density Functional ◽

Dielectric Constants ◽

Electronic And Optical Properties ◽

Optical Functions ◽

Zinc Blende ◽

The Density Functional Theory ◽

Valence Bands ◽

Energy Dependent

The electronic and optical properties of zinc-blende (zb)[Formula: see text]GeC have been investigated using first principles calculations based on the density functional theory (DFT). The obtained band gap of zb–GeC is 2.30[Formula: see text]eV by means of Heyd–Scuseria–Ernzerhof (HSE) functional. We have discussed the energy-dependent optical functions including dielectric constants, refractive index, absorption, reflectivity, and energy-loss spectrum in detail. The results reveal that zb–GeC has a higher static dielectric constant compared with that of zb–SiC. The optical functions are mainly associated with the interband transitions from the occupied valence bands (VBs) Ge[Formula: see text][Formula: see text] and C[Formula: see text][Formula: see text] states to Ge[Formula: see text][Formula: see text], [Formula: see text] and C[Formula: see text][Formula: see text] states of the unoccupied conduction bands (CBs).

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