Electronic and structural insights into boron nitride counterparts of Net-(Y,W)

• Published in: Computational Condensed Matter Vol. 40; p. e00943
• Main Authors: Lima, K.A.L., Santos, E.J.A., Mendonça, F.L.L., da Silva, D.A., Giozza, W.F., Junior, L.A. Ribeiro
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.09.2024
• Subjects: Density functional theory; Electronic properties; Net-(Y,W); Structural properties; Density functional theory; Electronic properties; Structural properties; Net-(Y,W)
• ISSN: 2352-2143; 2352-2143
• DOI: 10.1016/j.cocom.2024.e00943

Computational materials play a crucial role in comprehending various material classes and their properties, offering valuable insights for predicting novel structures and complementing experimental approaches. Net-(C,Y,W) has emerged as stable two-dimensional carbon allotropes of 4-6-8 carbon rings within this framework. This study uses density functional theory calculations and ab initio molecular dynamics simulations to explore the structural, electronic, optical, and mechanical properties of their boron nitride counterparts, named NetBN-W and NetBN-Y, with NetBN-C already investigated. The electronic analysis reveals an insulating characteristic for NetBN-W and a potential wide band gap semiconducting nature for NetBN-Y, with values of 5.12 eV and 3.71 eV, respectively. Optical properties examination indicates UV activity for these materials, accompanied by optical anisotropy between the x and y directions. Evaluation of mechanical properties also uncovers significant anisotropy in both materials, with Young’s moduli reaching 417.58 GPa for NetBN-W and 433.31 GPa for NetBN-Y when stretched in the y-direction of the basal plane. The nearly zero Young’s modulus for NetBN-Y in the x-direction signifies its substantial instability under tension due to nitrogen bonds parallel to the strain direction. These findings offer valuable insights into the fundamental properties of NetBN-W and NetBN-Y and their potential applications.