Ab-initio study of pressure influenced elastic, mechanical and optoelectronic properties of Cd0.25Zn0.75Se alloy for space photovoltaics

Abstract

The optoelectronic properties of the ternary Cd0.25Zn0.75Se alloy are reported under the influence of a high pressure ranging from 0 to 25 GPa, within a modified Becke–Jhonson potential using density functional theory. This alloy has a cubic symmetry, is mechanically stable, and its bulk modulus rises with pressure. It is observed to be a direct bandgap material with a bandgap energy that increases from 2.37 to 3.11 eV with rise in pressure. Pressure changes the optical and electronic properties, causing the absorption coefficient to rise and absorb visible green-to-violet light. The static dielectric constant, along with the static index of refraction, both increase under the influence of pressure. Optical constants, including dielectric constant, optical conductivity, refractive index, extinction coefficient, and reflection, are also investigated and discussed. This DFT forecast explores important research directions for the usage of the CdZnSe semiconductor alloys in the manufacturing of space photovoltaic and optoelectronic devices operating at different pressures.

Effects of the Hubbard potential on the NMR shielding and optoelectronic properties of BiMnVO5 compound

“…It is clear that there is a direct relationship between the static dielectric function, , and the isotropic chemical shift for the 51 V atom. On the other hand, the bandgap increases from 2.0208 to 2.8672, and the obtained results are observed in accordance with the Penn model 40 – 42 .

Figure 8 Effect of the Hubbard parameter on the optical spectra for BiMnVO 5 compound at U = 3, 4, 5, 6, and 7, for ( a ) the real part of dielectric function and ( b ) the imaginary part of dielectric function, in the x, y, and z directions, respectively.

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Unveiling concentration effects on the structural and optoelectronic characteristics of Zn1−xCdxS (x = 0, 0.25, 0.50, 0.75, 1) cubic semiconductors: a theoretical study

“…The direct bandgap of II–VI semiconductors of Cd substituted ZnS alloys makes them very appealing for numerous device applications in the photonic, photovoltaic, and optoelectronic industry spectral regions. 1–4 These semiconductors can also be employed in the fabrication of detectors and in infrared focal plane arrays. 5,6…”

“…The direct bandgap of II-VI semiconductors of Cd substituted ZnS alloys makes them very appealing for numerous device applications in the photonic, photovoltaic, and optoelectronic industry spectral regions. [1][2][3][4] These semiconductors can also be employed in the fabrication of detectors and in infrared focal plane arrays. 5,6 The Zn 1Àx Cd x S (x ¼ 0, 0.25, 0.50, 0.75, and 1) semiconductors have been studied theoretically and synthesized experimentally by many researchers.…”

Theoretical Insights into Pressure‐Driven Stability and Optoelectronic Response of Cd0.75Zn0.25S Alloy for Blue–Violet Display

“…To explore the mechanical stability of the understudied ternary alloy, the material's mechanical properties are analyzed, including shear modulus ( G ), anisotropy factor ( A ), Pugh ratio, bulk modulus ( B ), and Young's modulus ( Y ), [ 33–35 ] wherein the bulk modulus ( B ) can be expressed as $$$$\begin{equation}B\ = \frac{{{B}_{\mathrm{v}} + {B}_{\mathrm{R}}}}{2}\ \end{equation}$$$$wherein $$$$\begin{equation}{B}_{\mathrm{v}} = {B}_{\mathrm{R}} = \frac{{{C}_{11} + 2{C}_{12}}}{3}\end{equation}$$$$The Voigt bulk modulus is denoted by B v , while the Reuss bulk modulus is indicated by B R . The shear modulus ( G ) is, however, a measure of the stiffness of the material, and it is expressed as $$$$\begin{equation}G\ = \ \frac{{{G}_{\mathrm{v}} + {G}_{\mathrm{R}}}}{2}\end{equation}$$$$wherein $$$$\begin{equation}\ {G}_{\mathrm{V}} = \ \frac{1}{5}\ \left( {3{C}_{44} + \ {C}_{11} - \ {C}_{12}} \right)\end{equation}$$$$and $$$$\begin{equation}\ {G}_{\m...$$…”

“…To explore the mechanical stability of the understudied ternary alloy, the material's mechanical properties are analyzed, including shear modulus (G), anisotropy factor (A), Pugh ratio, bulk modulus (B), and Young's modulus (Y), [33][34][35] wherein the bulk modulus (B) can be expressed as…”