Electronic structures and optical properties of two-dimensional ScN and YN nanosheets

Two-dimensional (2D) materials exhibit different electronic properties than their bulk materials. Here, we present a systematic study of 2D tetragonal materials of ScN and YN using density functional theory calculations. Several thermodynamically stable 2D tetragonal structures were determined, and such novel tetragonal structures have good electronic and optical properties. Both bulk ScN and YN are indirect band gap semiconductors while the electronic structures of 2D ScN and YN are indirect gap semiconductors, with band gaps of 0.62–2.21 eV. The calculated optical spectra suggest that 2D tetragonal ScN and YN nanosheets have high visible light absorption efficiency. These electronic properties indicate that 2D ScN and YN have great potential for applications in photovoltaics and photocatalysis.