Abstract
A new family of two-dimensional (2D) transition metal carbides (MXene) has received large research interest recently due to the wide applications in energy storage. However, the metallic conductivity of MXene limits the integration with modern silicon-based semiconductor technology. Using first-principles calculations, we designed a new class of group-IV 2D materials with reasonable band gaps based on the prototype structure of MXene. Metal atoms are replaced with carbon, silicon, germanium or tin atoms while the frame structure of MXene remains unchanged. The predicted 2D Si2C, Ge2C and Sn2C are dynamically stable semiconductors with the formation enthalpies comparable to silicene and germanene, and their electronic properties can be tuned with surface passivation.
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