Chemical Modification of Aluminum Nitride Nanotubes (AlNNT) using-OH, C=O, R-SH functional groups: First Principle's study

•P character ≥ 75% indicates complete transition towards sp3 character.•Bond dipole moment supports an increase in hydrophilicity upon functionalization.•Negative binding energy and total energy indicates thermodynamic stability of the system.•Gibbs free energy of solvation predicts the higher solubility of (5, 5) AlNNT 2(C=O).•structure in aqueous media. Based on the First Principle's density functional theory, we have investigated the structural and electronic properties of pristine aluminum nitride nanotube (AlNNT), which is chemically modified with various biologically available functional groups such as hydroxyl (-OH), thiol (R-SH) and carbonyl (C=O). The structural stability is examined through minimum total energy difference and binding energy by repeated random perturbation. Structural analysis shows that functional groups were found to induce sp3 transition in AlNNT as reflected in the p character. Our finding shows that, (5, 5) AlNNT possesses a wide band gap semiconducting behavior with an energy bandgap of 3.27 eV. Chemical functionalization reduces the band gap of armchair AlNNT (5, 5). The chemical potential of the pristine AlNNT is found to be -3.94 eV. Chemical potential analysis shows a blue shift for the bio complex system with respect to the pristine system. The ionic character and Gibbs free energy of solvation determine the structure's solubility in aqueous media. Chemical tuning of AlNNT with functional groups induces polar covalent characteristics which makes them to be used as possible carriers for drug delivery applications. [Display omitted]