Al₂C monolayer: the planar tetracoordinate carbon global minimum

Inspired by our theoretical finding that C₂Al₆(2-) has a planar D₂h minimum with two planar tetracoordinate carbons (ptCs), we computationally designed a new two-dimensional (2D) inorganic material, an Al₂C monolayer. All carbons in this monolayer are ptC's, stabilized inductively by binding to four electropositive Al atoms in the same plane. The Al₂C monolayer is semiconducting with an indirect minimum band gap and a slightly larger direct band gap. Good persistence of the Al₂C monolayer is indicated by its moderate cohesive energy, the absence of imaginary modes in its phonon spectrum, and the high melting point predicted by molecular dynamics (MD) simulations. Moreover, a particle-swarm optimization (PSO) global minimum search found the Al₂C monolayer to be the lowest-energy 2D structure compared to other Al₂C alternatives. Dividing the Al₂C monolayer results in one-dimensional (1D) Al₂C nanoribbons, which are computed to have quite rich characteristics such as direct or indirect band gaps with various values, depending on the direction of the division and the resulting edge configuration.