  Computational materials are pivotal in advancing our understanding of
distinct material classes and their properties, offering valuable insights in
predicting novel structures and complementing experimental approaches. In this
context, Psi-graphene is a stable two-dimensional carbon allotrope composed of
5-6-7 carbon rings theoretically predicted recently. Using density functional
theory (DFT) calculations, we explored its boron nitride counterpart's
mechanical, electronic, and optical characteristics (Psi-BN). Our results
indicate that Psi-BN possesses a band gap of 4.59 eV at the HSE06 level. Phonon
calculations and ab initio molecular dynamics simulations demonstrated that
this material has excellent structural and dynamic stability. Moreover, its
formation energy is -7.48 eV. Psi-BN exhibited strong ultraviolet activity,
suggesting its potential as an efficient UV collector. Furthermore, we
determined critical mechanical properties of Psi-BN, such as the elastic
stiffness constants, Young's modulus (250-300 GPa), and Poisson ratio (0.7),
providing valuable insights into its mechanical behavior.
