Evaluation of the ability of pure and gold-doped graphyne-like BN-yne as a chemical drug sensor

In this investigation, density functional theory (DFT) computations are executed to assess feasible applicability of boron nitride graphyne-like nanosheet with single Au atom doping (Au-BN-yne) for detection of hydroxyurea (HU) drug. Based on computations, doping Au in boron nitride graphene is energetically desirable, and Au-BN-yne has stability from thermodynamic point of view. Preferentially, HU adsorbs through its O atom over B atom of pristine BN-yne with −6.31 kcal/mol adsorption energy (Eads) and doesn't have any effect on its electronic features. Substitution of boron with Au considerably enhanced reactivity and sensitivity of BN-yne to HU. Interaction of HU with Au-BN-yne causes release of −19.03 kcal/mol energy. Via stabilizing LUMO level, electrical conductivity of Au-BN-yne sheet has been increased by HU drug. It is anticipated that HU/Au-BN-yne complex has considerably higher electrical conductance than Au-BN-yne nanosheet. Hence, Au-BN-yne is able to produce electronic signal at end of HU adsorption, which is a hopeful electronic sensor to detect HU. Also, recovery time for desorption of HU is anticipated to be 1.36 s at ambient temperature, which reveals a short time. [Display omitted] •HU drug sensing Au-graphyne-like BN-yne was investigated by DFT calculation.•Au-BN-yne monolayer exhibits ideal adsorption and sensing properties for HU drug.•The electronic behavior helps to understand mechanism and reflect applicability.