The Present and Doped Bilayer Circumcoronene and Bilayer BN Circumcoronene as Carriers for Hydroxyurea Anticancer Drug Delivery

Among the low-dimensional carbon-based systems, bilayer graphene garners great interest. In contrast to monolayer graphene, infinite bilayer graphene displays a gap in the electronic spectrum, establishing a link with semiconducting materials utilized in conventional electronics. Graphene nanosheets (GNS) are used for biological purposes, including drug delivery, illness detection, biosensing, drug targeting treatment, photothermal therapy, and tissue engineering. In this study, bilayer circumcoronene (CC2L) and boron nitride bilayer circumcoronene (BNCC2L) are utilized as carriers for the anticancer drug hydroxyurea (HU) and the effect of impurity phosphorus (PHIS) on the electrical and optical characteristics of all complex structures. We calculated several electronic and optical characteristics using the density functional theory (DFT) method offered by the QuantumATK software package. From the results, adding two phosphor impurity molecules (2PH) to CC2L led to a decreasing energy gap from 0.766 to 0.061 eV and adding two phosphor impurity molecules (2PH) to BNCC2L led to a decreasing energy gap from 4.945 to 1.055 eV. Due to its greater total energy, the HU/2PH-BNCC2L structure became more stable and less reactive than other structures. The HU/1PHIS-CC2L structure exhibits a large absorption peak with a magnitude of 4.08 × 10⁵ cm⁻¹ at 1.9 eV in the (xx and yy) directions. The adsorption energy of HU/2PH-CC2L is − 3.036 eV which makes it have more stable complex structures than other nanomaterials, making it more likely to deliver HU molecule than other nanomaterials.