Modifying Electronic and Elastic Properties of 2-Dimensional [110] Diamond by Nitrogen Substitution

One type of two-dimensional diamonds that are derived from [111] direction, so-called diamane, has been previously shown to be stabilized by N-substitution, where the passivation dangling bonds is no longer needed. In present work, we theoretically demonstrated another [110] direction exhibiting a washboard conformation can also N-substitution. Three structural models washboard-like carbon nitrides with compositions C6N2, C5N3, and C4N4 studied together fully hydrogenated diamane (C8H4). The result shows band gap this structure only open entirely diminished through By increasing N content, C11 C22 softer C33 stiffer their bulk modulus in same order, which approximately 550 GPa. When comparing phase, N-substituted phases have higher elastic constants modulus, suggesting they possibly harder than diamane.