First principles study of BN triphenylene-graphdiyne monolayer and bilayer structures with varying C-chain lengths: insights into optical behavior

Abstract

First-principles calculations engaging density functional theory (DFT) are employed to systematically study the optical characteristics of monolayer and bilayer boron nitride (BN) triphenylene-graphdiyne (Tp-BNyne) structures featuring varying lengths of C-chains. The thermal stability of Tp-BNyne structures at temperatures up to 1000 K is verified. The weak van der Waals interactions due to the small binding energies and significant interlayer distances maintain the cohesion between the layers. The investigation revealed that all Tp-BNyne structures under examination exhibit semiconductor behavior with a band gap in the range of 0.97–2.74 eV. The bilayer configurations demonstrated a narrower energy band gap in comparison to the monolayer ones. Increasing the length of C-chains leads to a reduction in the energy band gap. Delving into the optical behavior of Tp-BNyne structures under photon incidence with parallel and perpendicular polarizations, a distinct anisotropy in the optical characteristics of Tp-BNyne is revealed. The static dielectric constant increases and the optical band gap decreases with increasing C-chain length. The absorption coefficients of monolayer and bilayer Tp-BNyne structures, on the order of 10⁷/m, demonstrate that these sheets can effectively absorb light in the visible and ultraviolet regions. These findings present Tp-BNyne sheets as promising candidates for use in photovoltaic devices to convert sunlight into electrical current, as well as for designing optical devices for ultraviolet protection. Additionally, Tp-BNyne structures are transparent materials, especially in the high-energy range.