Title:	Computational Synthetic Growth and design of nanostructured and 2D materials
DNr:	NAISS 2025/5-159
Project Type:	NAISS Medium Compute
Principal Investigator:	Gueorgui Gueorguiev <gueorgui.kostov.gueorguiev@liu.se>
Affiliation:	Linköpings universitet
Duration:	2025-04-01 – 2026-04-01
Classification:	10304 10399 10407
Homepage:	https://liu.se/en/employee/guegu96
Keywords:

Abstract

I will be further developing my original approach - the Synthetic Growth Concept (SGC) for predictive simulations of inherently nanostructured materials in two main research directions: 1) radical upscaling of modelling systems by adapting the Phase Field Model (PFM) to semiconductors. Model systems will include group III nitrides and bismides, both binary and ternary. We will be developing parametrizations for PFM by DFT and testing the results against experimental data; 2) developing reliable and realistically synthesizable 2D topological insulators and 2D materials in confinement. We will strive to apply the PFM by DFT approach even here, especially in what concerns the 2D materials in confinement. Materials of choice will be binary group III bismides such as InBi.