Theoretical characterisation of novel 2D materials
Title: Theoretical characterisation of novel 2D materials
SNIC Project: LiU-compute-2022-1
Project Type: LiU Compute
Principal Investigator: Pernilla Helmer <>
Affiliation: Linköpings universitet
Duration: 2022-01-04 – 2023-02-01
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, which has sparked an increasing interest in laminated 3D materials. In the delamination process new atomic species of functional groups, in this context called terminations, will attach to the exposed surfaces of the 2D layers, greatly influencing the properties of the 2D phase. In this project we will perform screening on a subset of known nanolaminated 3D phases with the goal of determining possible candidates for the realization of novel 2D materials., and partially develop the necessary means for performing the screening. We will also consider terminations and stability of predicted 2D phases. The project will give a deeper understanding of what aspects are critical for successful conversion from a 3D to a 2D material, and hopefully result in the discovery of novel 2D phases.