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Updated: Jan 17, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Vibrational recognition of local structures in hydrogen boride sheets
Kurt Irvin M Rojas1, Luong Thi Ta1,2, Shunsuke Naka1
1Department of Precision Engineering, Graduate School of Engineering, The University of Osaka, 2-1 Yamadaoka, Suita, Osaka 565-0871, Japan.
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.
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