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- W4387541377 abstract "Abstract Computational materials research is vital in advancing our understanding of diverse material classes and their properties, contributing valuable insights that aid in forecasting innovative structures and complementing empirical investigations. In this context, DHQ-graphene recently emerged as a stable two-dimensional carbon allotrope composed of decagonal, hexagonal, and quadrilateral carbon rings. Here, we employ density functional theory calculations to investigate its boron nitride counterpart's mechanical, electronic, and optical features (DHQ-BN). Our findings reveal an insulating band gap of 5.11 eV at the HSE06 level and exceptional structural stability supported by phonon calculations and ab initio molecular dynamics simulations. Moreover, DHQ-BN exhibits strong ultraviolet (UV) activity, suggesting its potential as a highly efficient UV light absorber. Its mechanical properties, including Young's modulus (230 GPa) and Poisson's ratio (0.7), provide valuable insights into its mechanical resilience and structural stability. This study underscores DHQ-BN's unique properties and promising role in the BN-based 2D materials landscape." @default.
- W4387541377 created "2023-10-12" @default.
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- W4387541377 date "2023-10-11" @default.
- W4387541377 modified "2023-10-12" @default.
- W4387541377 title "Insights into the DHQ-BN: Mechanical, Electronic, and Optical Properties" @default.
- W4387541377 doi "https://doi.org/10.21203/rs.3.rs-3414163/v1" @default.
- W4387541377 hasPublicationYear "2023" @default.
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