Single-layer planar penta-X2N4 (X = Ni, Pd and Pt) as direct-bandgap semiconductors from first principle calculations

Abstract Using first principle calculations we have investigated the structure stabilities, electronic and optical properties of single layer planar penta-X2N4 (X = Ni, Pd and Pt). According to the calculated phonon dispersion relation and elastic constants, as well as ab initio molecular dynamics simulation results, monolayers of planar penta-X2N4 are dynamically, mechanically, and thermally stable. In addition, these monolayers are direct-gap semiconductors with bandgaps ranging from 0.92 eV to 1.11 eV, which can be further tuned by external strains. Besides, the bonding characteristics and the optical properties in these monolayers are investigated based on HSE06 calculations, where strong in-plane optical absorption with wide spectral range has been revealed. Our results indicate that planar penta-X2N4 monolayers possess excellent electrical and optical properties, and may find potential applications in solar cells and nanoelectronics.