https://doi.org/10.1140/epjb/s10051-023-00526-x
Regular Article - Solid State and Materials
Full potential theoretical investigations for electronic, optical, mechanical, elastic and anisotropic properties of X2Se2C (X = Ta, Nb) compounds
1
Department of Physics, Faculty of Science, University of M’sila, 28000, M’sila, Algeria
2
Laboratory of Physics and Chemistry of Materials, University of M’sila, M’sila, Algeria
3
Department of Physics, Ankara Hacı Bayram Veli University, 06900, Ankara, Turkey
4
Department of Physics, Faculty of Science, Gazi University, 06500, Ankara, Turkey
a baaziz_hakim@yahoo.fr, hakim.baaziz@univ-msila.dz
Received:
31
October
2022
Accepted:
24
April
2023
Published online:
10
May
2023
To study the structural properties of X2Se2C (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, X2Se2C (X = Ta, Nb) is an effective absorber and has a high refractive index.
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