Abstract:
Effective techniques for the detection of selected viruses detection of their
amino acids (AAs) constituents are highly desired, especially in the present
COVID pandemic. Motivated by this, we have used density functional theory
(DFT) simulations to explore the potential applications of green phosphorene
monolayer (GPM) as efficient nanobio-sensor. We have employed van der
Waals induced calculations to study the ground-state geometries, binding
strength, electronic structures, and charge transfer mechanism of pristine,
vacancy-induced and metal-doped GPM to detect the selected AAs, such as
glycine, proline and aspartic, in both aqueous and non-aqueous media. We
find that the interactions of studied AAs are comparatively weak on pristine
(−0.49 to −0.76 eV) and vacancy-induced GPM as compared to the
metal-doped GPM (−0.62 to −1.22 eV). Among the considered dopants,
Ag-doping enhances the binding of AAs to the GPM stronger than the others.
In addition to appropriate binding energies, significant charge transfers
coupled with measurable changes in the electronic properties further
authenticate the potential of GPM. Boltzmann thermodynamic analysis have
been used to study the sensing mechanism under varied conditions of
temperatures and pressure for the practical applications. Our findings signify
the potential of GPM based sensors towards efficient detection of the selected
AAs.
