Vibrational recognition of local structures in hydrogen boride sheets

Abstract

We present a comprehensive vibrational analysis of hydrogen boride sheets through first-principles calculations, focusing on a variety of local structural configurations, including surfaces, edges, and bilayer models—some of which contain vacancy and substitutional defects. A database of vibrational modes and simulated infrared spectra was constructed, revealing distinct spectral features that serve as characteristic fingerprints for different bonding environments. By analyzing mode distributions with respect to coordination environments, we identify the distinct contributions of terminal and bridging hydrogen atoms to specific spectral regions. The results show that structural modifications, such as interlayer stacking and edge termination, have a significant influence on vibrational characteristics, particularly in the intermediate and high frequency regions. The vibrational database enables the precise interpretation of infrared spectra and offers a reliable reference for model selection and peak analysis in both experimental and theoretical studies on hydrogen boride sheets and related materials.