LAUSR

Abstract The two-dimensional materials (2D) have been widely investigated due to their unique properties. In this paper, based on DFT calculations, a family of novel 2D group-VA porous crystals have been explored, which are named as T-VA (VA = P, As, Sb, and Bi) due to the tetragonal lattice. Their thermal stability has been carefully confirmed due to careful phonon calculations. These 2D materials possess high specific surface area due to big intrinsic porous crystals, making them good candidates for catalysts. More importantly, they are semiconductors with wide band gap range of 0.94–2.78 eV (HSE06 level) and also exhibit considerable absorption index on both visible and infrared regions of solar energy as well as suitable band alignments for photocatalytic water-splitting. Such results reveal a group of novel 2D materials based on group-VA elements which are expected to be fabricated and utilized as nanoelectronics and photocatalysts.