Full potential theoretical investigations for electronic, optical, mechanical, elastic and anisotropic properties of X.sub.2Se.sub.2C

To study the structural properties of X.sub.2Se.sub.2C (X = Ta, Nb) MXenes, we have used an FP-LAPW method based on functional density theory GGA-PBE-sol, which is based on the method of plane waves increased by linear waves at full potential. From the most stable state, we determined other properti...

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Bibliographic Details
Published in:The European physical journal. B, Condensed matter physics Condensed matter physics, 2023-05, Vol.96 (5)
Main Authors: Baaziz, H, Ghellab, T, Charifi, Z, Güler, M, Ugur, S, Güler, E, Genç, A. E
Format: Article
Language:English
Subjects:
Alloys
Analysis
Anisotropy
Crystals
Investigations
Mechanical properties
Optical properties
Structure
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Summary:To study the structural properties of X.sub.2Se.sub.2C (X = Ta, Nb) MXenes, we have used an FP-LAPW method based on functional density theory GGA-PBE-sol, which is based on the method of plane waves increased by linear waves at full potential. From the most stable state, we determined other properties such as electronic, optical, and mechanical ones. Band structure calculations reveal the metal character of GGA. MXenes exhibit hexagonal crystal structures at zero temperature. Calculated elastic constants show the alloy's mechanical stability and ductility. Due to its high elasticity anisotropy, the alloy possesses excellent tensile strength. The dielectric function, absorption, reflectance, optical conductivity, and other optical properties were also investigated. In the ultraviolet region, X.sub.2Se.sub.2C (X = Ta, Nb) is an effective absorber and has a high refractive index.
ISSN:1434-6028
DOI:10.1140/epjb/s10051-023-00526-x