η6 Organometallic Functionalization of Hexagonal Boron Nitride: Implications for Multifunctional Molecular and Nanoscale Interfaces on Electronic Applications

Abstract

Hexagonal boron nitride (h-BN), renowned for its formidable attributes─tensile strength (∼100 GPa), wide bandgap (∼6 eV), high thermal conductivity (227–280 W m^–1 K^–1), and chemical stability─poses a challenge in functionalization due to its electronegativity variance between boron and nitrogen. In a breakthrough, we present unprecedented organometallic functionalization via chromium carbonyl vapor exposure. This approach forms a pristine η⁶ bond that preserves lattice planarity and interconnectivity between B- and N-centers, with the metal engaging each h-BN ring. Computational analysis validates spontaneous surface reaction (ΔG = −35.50 kcal/mol). Further, carbonyl groups seed silver nanoparticle growth, culminating in a conductive layer atop h-BN. This nondestructive, chemically versatile functionalization introduces a significant advancement in a multifunctional nanoscale interface, leveraging h-BN’s thermal and structural properties for 2D FET electronic devices and sensing applications.