First-principle study of electronic, optical and transport properties for (Zn/Cd)Sc2Se4 spinel chalcogenides

The spinel chalcogenides Zn/CdSc 2 Se 4 are evaluated by first-principle approach to compute optoelectronic and transport characteristics. The formation energy computations favour their thermodynamic stability. The direct bandgaps 1.0 and 0.80 eV are evaluated of the most versatile modified Becke an...

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Bibliographic Details
Published in:Bulletin of materials science 2021-12, Vol.44 (4), p.254, Article 254
Main Authors: Althib, Hind, Flemban, Tahani H, Aljameel, A I, Mera, Abeer, Ashiq, M G B, Mahmood, Q, Ul Haq, Bakhtiar, Rouf, Syed Awais
Format: Article
Language:English
Subjects:
Cadmium
Chalcogenides
Chemistry and Materials Science
Conductivity
Covalent bonds
Crystal structure
Electron density
Energy
Energy gap
Engineering
Figure of merit
First principles
Free energy
Heat of formation
Light
Materials Science
Optical properties
Optoelectronics
Selenium
Spinel
Stability analysis
Transport properties
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Summary:The spinel chalcogenides Zn/CdSc 2 Se 4 are evaluated by first-principle approach to compute optoelectronic and transport characteristics. The formation energy computations favour their thermodynamic stability. The direct bandgaps 1.0 and 0.80 eV are evaluated of the most versatile modified Becke and Johnson potential. The optical spectra have been analysed in terms dielectric constants. The absorption region expands from visible to ultraviolet, which is suitable for optoelectronics. The bandgap-dependent transport characteristics are addressed by classical theory of Boltzmann using BoltzTraP code, and a high figure of merit was noted. Finally, electron density measures the polar covalent bond in Sc-Se and Zn/Cd-Se.
ISSN:0250-4707
0973-7669
DOI:10.1007/s12034-021-02544-w