Theoretical characterisation of novel 2D materials
Title: Theoretical characterisation of novel 2D materials
DNr: LiU-compute-2023-8
Project Type: LiU Compute
Principal Investigator: Pernilla Helmer <>
Affiliation: Linköpings universitet
Duration: 2023-02-08 – 2024-03-01
Classification: 10304


2D materials show a great variety of properties useful for multiple technologically relevant applications, such as energy storage and catalysis. They show a range of properties very different from their 3D counterparts, which has caused a wide interest in 2D materials. One procedure to synthesize 2D materials is through mechanical or chemical delamination of nano-laminated 3D parent phases, which has sparked an increasing interest also in laminated 3D materials. In this project we perform an screening study on a large subset of nanolaminated 3D phases with the goal of finding new stable 3D phases which could be delaminated into their 2D counterparts. Identified stable 3D phases as well as their proposed 2D derivatives will be studied further by computation of phonon and electronic band structure, electronic density of states and bonding characteristics. The project will broaden our knowledge of known laminated phases and deepening our understanding of how materials in this class are formed, what characteristics they display and for what applications their properties may be utilized.