Theoretical characterisation of novel 2D materials
Title: Theoretical characterisation of novel 2D materials
SNIC Project: LiU-compute-2020-43
Project Type: LiU Compute
Principal Investigator: Pernilla Helmer <>
Affiliation: Linköpings universitet
Duration: 2020-11-10 – 2021-12-01
Classification: 10304


2D materials show a great variety of properties useful for multiple technologically relevant applications, such as energy storage and catalysis. One procedure to synthesize 2D materials is through chemical etching of nano-laminated 3D parent phases. During the etching process, certain layers of the 3D phase are removed, resulting in stacks of 2D flakes. New atoms, primarily O and F, will attach to the newly exposed surface of the 2D flakes. These additional atoms are referred to as surface terminations, and are of great importance to the electronic properties of the 2D material. In this project, we investigate novel 2D borides through structural relaxations of the original 2D structure with different arrangements of surface terminations, using density functional theory (DFT). The investigations are guided by experimental results. We also investigate the dynamical stability of the relaxed structures and the electronic properties or the stable structures. A successful project will provide understanding of how the properties of 2D borides can be tuned by the choice of surface terminations.