Optoelectronic Insights into Ti₃C₂ MXene for Advanced EMI Shielding: An Ab Initio Study

Advanced materials for electromagnetic interference (EMI) shielding are vital for efficient and reliable solutions. MXenes, a class of 2D transition metal carbides and nitrides, stand out due to their high conductivity, low density, and mechanical flexibility [1-3]. In this work, density functional theory is employed to investigate the structural and electronic properties of a Ti₃C₂ monolayer. The electronic band structure and density of states (DOS) confirm its metallic nature. The partial density of states (PDOS) analysis reveals that states near the Fermi level are dominated by Ti-d orbitals. The lowest valence bands mainly stem from C-s states with minor Ti-p and -d contributions, while the higher valence bands result from strong Ti-d and C-p hybridization. To examine the optical response, the Kubo-Greenwood formalism [4] is applied to calculate the frequency-dependent complex optical conductivity. Both interband and intraband contributions to the dielectric function and conductivity are identified, and the dc conductivity is also evaluated. The calculated sheet conductivities are then used as input to the transfer matrix method, enabling the determination of visible transmittance, reflectance, absorbance, and the EMI shielding effectiveness (SE) of the material [5-7]. Overall, the results reveal that Ti₃C₂ exhibits excellent optical performance together with remarkable EMI shielding capability, highlighting its potential as a next-generation shielding material.

 

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