Trivalent and pentavalent atoms doped boron nitride nanosheets as Favipiravir drug carriers for the treatment of COVID-19 using computational approaches

[Display omitted] •Adsorption performance of trivalent and pentavalent atoms doped BNNS with Favipiravir has been investigated by DFT.•In doped BNNS interacts with FPV by favorable adsorption energy −2.44 and −2.38 eV in gas and water media respectively.•Energy gap drastically reduced by about 38.80% in gas media and 64.07% in water media for In doped BNNS.•All analysis confirmed that In doped BNNS may be used as effective carrier for Favipiravir. In our DFT investigations, pristine BNNS as well as trivalent and pentavalent atoms doped BNNS have been taken into consideration for Favipiravir (FPV) drug carriers for the treatment of COVID-19. Among the nanosheets, In doped BNNS (BN(In)NS) interacts with FPV by favorable adsorption energies about −2.44 and −2.38 eV in gas and water media respectively. The charge transfer analysis also predicted that a significant amount of charge about 0.202e and 0.27e are transferred to BN(In)NS in gas and water media respectively. HOMO and LUMO energies are greatly affected by the adsorption of FPV on BN(In)NS and energy gap drastically reduced by about 38.80 % and 64.07 % in gas and water media respectively. Similar results are found from the global indices and work function analysis. Therefore, it is clearly seen that dopant In atom greatly modified the BNNS and enhanced the adsorption behavior along with sensitivity, reactivity, polarity towards the FPV.