Structural, Electronic, and Optical Properties of Hexagonal XC₆ (X=N, P, As, and Sb) Monolayers

Based on first-principles calculations, a novel family of two-dimensional (2D) IV-V compounds, XC₆ (X=N, P, As and Sb), is proposed. These compounds exhibit excellent stability, as determined from the cohesive energies, phonon dispersion analysis, ab initio molecular dynamics (AIMD) simulations, and mechanical properties. In this type of structure, the carbon atom is sp² hybridized, whereas the X (N, P, As and Sb) atom is nonplanar sp³ hybridized with one 2p_z orbital filled with lone pair electrons. NC₆ , PC₆ , AsC₆ and SbC₆ monolayers are intrinsic indirect semiconductors with wide bandgaps of 2.02, 2.36, 2.77, and 2.85 eV (based on HSE06 calculations), respectively. After applying mechanical strain, PC₆ , AsC₆ and SbC₆ monolayers can be transformed from indirect to direct semiconductors. The appropriate bandgaps and well-located band edge positions make XC₆ monolayers potential materials for photocatalytic water splitting. XC₆ family members also have high absorption coefficients (∼10⁵  cm^-1 ) in the ultraviolet region and higher electron mobilities (∼10³  cm²  V^-1  s^-1 ) than many known 2D semiconductors.