Digital BCN: Integrating CVD Synthesis and Atomistic Modelling for Next-Generation 2D Materials
Boron carbon nitride (BCN) materials are a class of ternary two-dimensional nanostructures that combine the electronic versatility of carbon with the thermal and chemical stability of boron nitride. Their tunable bandgap, high mechanical strength, and chemical resilience make them promising candidates for sensor, batteries, supercapacitor, electrocatalysis, and biomedical applications owing to their biocompatibility and stability in harsh environments. This DPhil project aims to develop a comprehensive understanding of BCN materials through a combined approach of chemical vapour deposition (CVD) synthesis, advanced characterisation, and atomistic modelling. The synthesis will employ precursors such as borazine, ammonia borane, triethylborane, and acetylene, enabling control over the B:C:N ratio and bonding environments. By systematically varying growth parameters—temperature, pressure, and gas flow—the project will explore the formation of hexagonal, turbostratic, and amorphous BCN phases. Building on Nicole Grobert’s work on the synthesis of one and two-dimensional B–C–N hybrid materials, this project will explore how structural control at the nanoscale can be used to tailor material properties. Characterisation tools will include, e.g., X-ray photoelectron spectroscopy (XPS), Raman spectroscopy, high-resolution transmission electron microscopy (HRTEM), scanning TEM (STEM), electron energy loss spectroscopy (EELS), atomic force microscopy (AFM), four-point probe, etc.
Precise control over the fundamental properties of materials—such as thin amorphous films in B/N/C composites or 1D BN/C hybrid systems—is essential for fully exploiting their functional potential at the atomistic scale. The development of accurate potential models provides deep insight into the structural and electronic behaviour of these materials, while maintaining strong alignment with ongoing experimental investigations. The modelling component will draw on density functional theory (DFT) and molecular dynamics (MD) to predict phase stability, defect energetics, and electronic structure. This will be informed by the theoretical frameworks developed by Mark Wilson for disordered and low-dimensional systems. Focusing on electronic structure and reactivity in BCN and related heteroatomic systems, particularly towards insights into spin states, charge distribution, and aromaticity in boron–nitrogen–carbon frameworks. In collaboration with Marcel Swart, these computational insights will guide experimental design and interpretation, creating a feedback loop between synthesis and theory. The ultimate goal is to establish a predictive framework for the rational design of BCN materials with application-specific functionalities, contributing to the broader fields of nanomaterials chemistry, digital materials discovery, and multifunctional materials engineering.
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