Structural Modulation of Hexagonal Boron Nitride: Surface Chemistry, Defect Control, and Emerging Applications

Abstract

This review presents a systematic examination of surface chemistry and advanced modulation of hexagonal boron nitride (h-BN) and its derivatives, emphasizing the unique structural, electronic, and optical properties that have enabled a wide range of applications. First, we discuss the inherent properties of h-BN, including high thermal stability, mechanical strength, and excellent electrical insulation. Next, we address chemical functionalization, doping, and the methods used to form heterostructures, which significantly enhance surface performance in various fields such as catalysis, sensing, and nanocomposites. We further explore the role of DFT in predicting the electronic structure and modifying the reactivity of h-BN surfaces, aiming to optimize these modifications for specific applications. This review critically analyzes synthesis methods for h-BN and its derivatives, with particular focus on chemical vapor deposition (CVD) as a scalable technique that ensures high-quality material production. We also examine potential synergies through heterostructures, emphasizing interactions between h-BN and two-dimensional material systems. The review highlights current challenges, such as achieving uniform functionalization of layers and maintaining surface stability under operational conditions. Finally, we outline promising areas for future research to overcome these challenges and facilitate new applications of h-BN derivatives in emerging technologies.