Electromagnetic Interference (EMI)  Sheilding  of 2D metallic Mxene(Ti₃C₂): Insights from the Wannier approach

The inhibition or mitigation of undesirable EM radiations has become an important field in materials science [1-3]. MXenes possess all the fundamental characteristics required in an efficient EMI shielding material, namely good electrical conductivity, large specific surface area, light weight and, most importantly, ease of processability [4]. This work evaluates the electromagnetic interference (EMI) shielding properties of the two-dimensional MXene Ti₃C₂ using first-principles DFT calculations in conjunction with maximally localized Wannier functions. The optical conductivity is determined via the Kubo-Green formalism  [5], explicitly considering both interband and intraband transitions by calculating velocity matrix elements that include Berry connection effects [6-8]. The results derived from direct ab initio calculations are then compared with those obtained through Wannier-based interpolation using maximally localized Wannier functions to establish the consistency and reliability between these two methodologies.

 

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