Effect of Surface Functional Groups on the Electronic Behavior and Optical Spectra of Mn2N Based MXenes

The extensive applications of MXenes, a novel type of layered materials known for their favorable characteristics, have sparked significant interest. This research focuses on investigating the influence of surface functionalization on the behavior of Mn2NTx (Tx=O2, F2) MXenes monolayers using the “Density functional theory (DFT) based full‐potential linearized augmented‐plane‐wave (FP‐LAPW)” method. We elucidate the differences in the physical properties of Mn2NTx through the influence of F and O surface functional groups. We found that O‐termination results in half‐metallic behavior, whereas the F‐termination evolves metallic characteristics within these MXene systems. Similarly, surface termination has effectively influenced their optical absorption efficiency. For instance, Mn2NO2 and Mn2NF2 effectively absorb UV light ~50.15×104 cm−1 and 37.71×104 cm−1, respectively. Additionally, they demonstrated prominent refraction and reflection characteristics, which are comprehensively discussed in the present work. Our predictions offer valuable perspectives into the optical and electronic characteristics of Mn2NTx‐based MXenes, presenting the promising potential for implementing them in diverse optoelectronic devices. The present first‐principles investigation explores the impact of surface functionalization on Mn2NTx (Tx=O2, F2) MXenes derived from the Mn2AlN MAX phase. Surface termination significantly affects the physical properties of Mn2NTx. O‐termination induces half‐metallic behavior, while F‐termination leads to metallic characteristics in Mn2NTx. Consequently, these MXene systems demonstrate intriguing optical absorption efficiency across the entire electromagnetic spectrum.