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This study explores the nuclear magnetic shielding, chemical shifts, and the optoelectronic properties of the BiMnVO5 compound using the full-potential linearized augmented plane wave method within the generalized gradient approximation by employing the Hubbard model (GGA + U). The 209Bi and 51V chemical shifts and bandgap values of the BiMnVO5 compound in a triclinic crystal structure are found to be directly related to Hubbard potential. The relationship between the isotropic nuclear magnetic shielding σiso and chemical shift δiso is obtained with a slope of 1.0231 and - 0.00188 for 209Bi and 51V atoms, respectively. It is also observed that the bandgap, isotropic nuclear magnetic shielding, and chemical shifts increase with the change in Hubbard potentials (U) of 3, 4, 5, 6, and 7.
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[This corrects the article DOI: 10.1039/D2RA03850A.].
RESUMO
The structural and optoelectronic characteristics of Zn1-x Cd x S (x = 0, 0.25, 0.50, 0.75, 1) semiconductors are reported using density functional theory within GGA, EV-GGA, and mBJ functionals. These semiconductors are observed in cubic symmetry at all Cd-concentrations and the lattice constant increases linearly with Cd-concentration while the bulk modulus shows a reverse behavior. These materials are direct bandgap semiconductors at all Cd-concentrations and their bandgap energy decreases from 3.67 eV to 2.59 eV. The isotropic optical properties of these direct bandgap semiconductors vary with Cd concentration as well, with absorption coefficients decreasing and absorbed near-UV light converting to visible blue light. Optical properties like refractive index, dielectric constant, conductivity, extinction coefficient, and reflectance are also displayed and discussed. These results provide useful theoretical understanding for the application of CdZnS semiconductors in photonic, photovoltaic, and optoelectronic devices.
