Two-dimensional (2D) materials have attracted increasing interest in the past decades due to their unique physical and chemical properties for diverse applications. In this work, we present a first-principle design...
Electrides with spatial electrons serving as "anions" in the cavities or channels exhibit intriguing properties which can be applied in electron injection/emission and high-speed devices. Here, we report a new group of layered electrides, M2X (M = Ti, V, and Cr; X = C and N) with electrons distributed in the interlayer spaces. We find that the interstitial electrons tend to be delocalized from Ti-based structures to Cr-based ones. We show that the interstitial electrons originate from the spin-polarized electrons in magnetic stabilized monolayers. Our findings prove the existence of tunable interstitial electrons with rich electronic properties in layered MXenes and provide valuable insights into the design and fabrication of new materials with multiple applications.
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