Full potential theoretical investigations for electronic, optical, mechanical, elastic and anisotropic properties of X2Se2C (X = Ta, Nb) compounds

H. Baaziz (), T. Ghellab, Z. Charifi, M. Güler, Ş. Uğur, E. Güler, A. E. Genç and G. Uğur
Additional contact information
H. Baaziz: University of M’sila
T. Ghellab: University of M’sila
Z. Charifi: University of M’sila
M. Güler: Ankara Hacı Bayram Veli University
Ş. Uğur: Gazi University
E. Güler: Ankara Hacı Bayram Veli University
A. E. Genç: Gazi University
G. Uğur: Gazi University

The European Physical Journal B: Condensed Matter and Complex Systems, 2023, vol. 96, issue 5, 1-11

Abstract: Abstract 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. Graphical abstract The projected density of state (PDOS) of (a) Nb2Se2C and (b) Ta2Se2C.

Date: 2023
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DOI: 10.1140/epjb/s10051-023-00526-x

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