Electronic properties of two-dimensional IV-V group materials from density functional theory

Based on density functional theory, we have predicted a group of two-dimensional (2D) materials which contain IV and V elements with 3:1 stoichiometry, including C3N, C3P, C3As, Si3N, Si3P, Si3As, Ge3N, Ge3P and Ge3As. The structural, electronic, and optical properties of these compounds are theoretically discussed. Results suggest group IV-V monolayers have graphene-like structures with high kinetic and thermal stability. All the compounds exhibit semiconductor properties with band gaps ranging from 0.332 eV to 2.007 eV. The narrow band gaps indicate IV-V monolayers show excellent optical adsorption in visible light range. In addition, IV-V monolayers shows great anisotropy in electronic properties such as band structure and the electrons/hole effective mass.