Structural and electronic properties of single layer flat stanene: a computational study

Stanene, a single-layer arrangement of tin atoms, is considered a two-dimensional (2D) material. This tin analogue of graphene is predicted to be a topological insulator. However, further specific studies are needed to confirm and characterize the electronic properties of this material. Motivated by this, the present work aims to investigate the structural and electronic properties of single-layer flat stanene using a first-principles theoretical framework. In this study, a hexagonal honeycomb structure was constructed and optimized, yielding a lattice constant of 4.2 A, a bond length of 2.4 A, and a bond angle of 120˚. The electronic properties of single-layer stanene were then determined. Results show that flat stanene is gapless while preserving a Dirac point along the K path of its band structure, indicating its potential as a topological insulator. Additionally, analysis of the density of states and the charge density distribution suggests that stanene exhibits a hybrid bonding character with both ionic and covalent components. All calculations were carried out using the density functional theory (DFT) framework. A total of 50 electrons per tin atom were considered in the configuration. It is hoped that the findings from this study will be valuable for researchers exploring topological insulator materials for future electronic applications.