Computational Investigations of Mo2XT2 (X = C, N; T = F, O) MXenes for Optoelectronic Applications

초록

MXenes are regarded as highly promising two-dimensional (2D) materials for next-generation device applications and are therefore extensively explored in recent years. Here, we explore MXenes based on Mo2XT2 (X = C, N; T = F, O) derived from Mo2SiC MAX phase for applications in modern technologies. Through the computational approach, the physical properties of Mo2XT2 MXenes were explored, considering variations in X-elements and functional groups. The studied MXenes exhibited metal-like behavior where the Mo-d states appear over the Fermi level, a feature inherited from the MAX phases. Moreover, the electronic structures of the studied MXenes demonstrated nearly similar band arrangements for the up and down spin channels when functionalized with oxygen. In contrast, the MXenes functionalized with fluorine showed relatively asymmetrical electronic structures. The different spin-up and down electronic states have induced magnetic moments of magnitude 2.10 mu(beta) for Mo2CF2, 3.13 mu(beta) for Mo2NF2, 0.75 mu(beta) for Mo2CO2, and 1.41 mu(beta) for Mo2NO2. The refractive index values for the Mo2XT2 MXenes remain larger than 1 for electromagnetic light with energy levels below 6 eV. These 2D materials demonstrated interesting optical properties that might be useful in optoelectronic devices.

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