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Systematic study on the optoelectronic and elastic properties of Cu-based ternary chalcogenides: Using ab-initio Approach by Muhammad Abubakr; Zeesham Abbas; Shania Rehman; Najam Ul Hassan; Ahmad A. Ifseisi; Muhammad Asghar Khan; Honggyun Kim; Karim Khan; Deok-kee Kim; Muhammad Farooq Khan is a Engineering article available to read on EtoBox.
What is Systematic study on the optoelectronic and elastic properties of Cu-based ternary chalcogenides: Using ab-initio Approach about?
The first principles-based GGA approach is used to investigate the elastic and optoelectronic properties of Cu-based ternary chalcogenides QCu3Te4 (Q = Ta, V, Nb) to explore their potential and significance in photovoltaic applications. The calculated energy band structures using GGA approach were corrected using hybrid GGA + U functional. Our study demonstrates that QCu3Te4 (Q = Ta, V, Nb) are the semiconductors with indirect energy band gaps as CBM and VBM occur at different symmetric points (R-X). The Bandgap values of QCu3Te4 (Q = Ta, V, Nb) are reduced by replacing Ta with V and Nb; thereby, the values of bandgaps are 1.5, 0.49, and 1.41 eV for TaCu3Te4, VCu3Te4 and NbCu3Te4, respectively. Therefore, a detailed examination of the optical parameters is performed to demonstrate the prospect of QCu3Te4 (Q = Ta, V, Nb) for optoelectronic device applications. The calculated results revealed that QCu3Te4 (Q = Ta, V, Nb) could be used as antireflecting coatings as such materials are weak reflectors of incident photons and reflect a maximum of 45% photo radiations in the upper UV region. Since VCu3Te4 is an efficient absorber of incident photo radiations in the infrared region, the Ta
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- Author
- Muhammad Abubakr; Zeesham Abbas; Shania Rehman; Najam Ul Hassan; Ahmad A. Ifseisi; Muhammad Asghar Khan; Honggyun Kim; Karim Khan; Deok-kee Kim; Muhammad Farooq Khan
- Publisher
- Elsevier BV
- Published
- 2023
- Language
- EN
- Field
- Engineering (Physical Sciences)