Charge density, atomic bonding and band structure of two-dimensional Sn, Sb, and Pb semimetals

Abstract

Density functional theory (DFT) calculations were used to characterize the two-dimensional (2D) semimetals structures of Pb, Sb-α, Sb-β, and Sn obtained by geometric optimization. The results of the energy band diagrams and density of states calculations show that the 2D semimetals Pb and Sb-β possess semiconductor characteristics. The differential charge densities of Pb, Sb-α, Sb-β, and Sn the bonding state of atoms were determined by analyzing the charge density distribution. This work provides new ideas and solutions for studying the properties of chemical bonds in 2D semimetal materials.