The tesseract in two dimensional materials, a DFT approach

摘要

A series of novel two-dimensional materials inspired from a 4D polytope, tesseract, have been proposed by density functional theory (DFT) based computations. Both C24X12 and C16X16 (X = O, S and Se) are found to have great thermodynamic and dynamic stabilities, and C24X12 exhibited excellent thermal stability up to 1000 K. All these 2D crystals are semiconductors with 2.17 eV to 3.35 eV band gaps at the HSE06 theoretical level, except for C24S12 (4.14 eV energy gap). Moreover, the intrinsic pore sizes of C24Se12 are suitable to sieve He from the He/CH4 mixture, with over 80% separation ratio and nearly 100% selectivity. Our findings not only enlarged the boundary of the 2D family, but also offered another potential method to recover helium from natural gas at ambient conditions.