▎ 摘　　要

Using density functional theory in combination with the nonequilibrium Green's function formalism we study the electronic transport properties, optical properties and atomic partial charges of the recently proposed isostructural materials: penta-graphene (PG), pentagonal silicon dicarbide (p-SiC2) and pentagonal carbon nitride (p-CN2). Enhanced electronic transport is obtained in p-SiC2 as compared to PG due to the delocalization of the electronic states and smaller variations of the electrostatic potential. This enhancement occurs despite a smaller contribution of Si atoms to the density of states of the system. Penta-SiC2 also displays improved dielectric and optical properties as compared to its all-carbon analogue. For example, larger absorption is obtained in both the visible and the ultraviolet spectral ranges. Strong variation in the atomic partial charge distribution was found in p-SiC2. On the contrary, p-CN2 was not found to exhibit improved optoelectronic properties compared to PG, except for larger partial charges on the surface of the sample. Our findings demonstrate the potential of p-SiC2 in optoelectronic applications.