A first principle DFT investigation on covalent functionalization of graphyne as a potential nanocarrier

In this investigation, Graphyne’s efficiency as a nanocarrier is examined using calculations from first principle density functional theory. 2D Graphyne is a carbon allotrope made up of sp and sp 2 bonded carbon atoms in a lattice. Because of its remarkable properties like biocompatibility, low toxicity, high thermal stability and large surface area, it has recently captivated many researchers with its promising applications among various fields, particularly as a nanocarrier in the drug delivery systems. To enhance the adsorption capacity of the pristine γ- graphyne system to be used as a nanocarrier, it is functionalized with Hydroxyl (-OH), carbonyl(C=O) and thiol(R-SH). The chemical potential and total energy of γ- graphyne comes to be -4.67 eV and -16936 eV respectively. With an energy gap of 0.45 eV, the most stable γ- graphyne’s band structure indicates semiconducting behaviour. The γ- graphyne monolayer’s electronic states exhibit almost symmetric behaviour with regard to valence and conduction band energies within an energy range of ±1 eV. Hydroxyl functionalized systems exhibit higher binding energy and polar covalent character in comparison with other functionalized counterparts and pave the way to be used as an effective nanocarrier. Graphical abstract of GYN and GYN(2 -OH)• Increase in p-character is observed after functionalization which increases polar covalency.• An increase in polar coavlency enhances solubility, biocompatibilty and indicates less toxicity.• Higher binding energy of (-5.99 eV) and higher bond dipole moment (1.07) is observed. • Covalently functionalized GYN shows partial sp 3 transition with enhanced polarity • Higher polar covalency improves solubility, biocompatibility and reduces toxicity. • GYN 2 (-OH) system increases binding energy and bond dipole moment.