Title:	Advancing π-Conjugated Metal Borides for Sensors and Topological Materials
DNr:	NAISS 2025/5-332
Project Type:	NAISS Medium Compute
Principal Investigator:	Wei Luo <wei.luo@physics.uu.se>
Affiliation:	Uppsala universitet
Duration:	2025-07-01 – 2026-01-01
Classification:	10304 10403
Homepage:	https://www.uu.se/en/department/physics-and-astronomy/research/materials-theory
Keywords:

Abstract

Our research pioneers 2D π-conjugated metal borides, focusing on scandium-doped boron carbon nitride (ScCN₃B₆) and emerging kagome borides, for applications in biosensing, catalysis, and topological electronics. Our recently accepted Physical Review materials manuscript (2025) introduces ScCN₃B₆, a planar hyper-coordinate boride with π-conjugated B₆ rings stabilized by CN₃ triangles, exhibiting metallic properties and a flat band from Sc dz2 orbitals. This breakthrough establishes ScCN₃B₆ as a promising biomolecule sensor due to its high stability and chemical activity. Building on this, we seek a one-year allocation at NAISS to optimize ScCN₃B₆ variants, design kagome borides with topological and magnetic properties, and accelerate material discovery via machine learning (ML). High-performance computing is essential for density functional theory (DFT), molecular dynamics (MD), and ML workflows to achieve these goals.