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Computational materials are pivotal in advancing our understanding ofdistinct material classes and their properties, offering valuable insights inpredicting novel structures and complementing experimental approaches. In thiscontext, Psi-graphene is a stable two-dimensional carbon allotrope composed of5-6-7 carbon rings theoretically predicted recently. Using density functionaltheory (DFT) calculations, we explored its boron nitride counterpart'smechanical, electronic, and optical characteristics (Psi-BN). Our resultsindicate that Psi-BN possesses a band gap of 4.59 eV at the HSE06 level. Phononcalculations and ab initio molecular dynamics simulations demonstrated thatthis material has excellent structural and dynamic stability. Moreover, itsformation energy is -7.48 eV. Psi-BN exhibited strong ultraviolet activity,suggesting its potential as an efficient UV collector. Furthermore, wedetermined critical mechanical properties of Psi-BN, such as the elasticstiffness constants, Young's modulus (250-300 GPa), and Poisson ratio (0.7),providing valuable insights into its mechanical behavior.

Predicting Psi-BN: computational insights into its mechanical, electronic, and optical characteristics