Efficient Sensing of Selected Amino Acids as Biomarker by Green Phosphorene Monolayers: Smart Diagnosis of Viruses

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.

Defect Engineering of Green Phosphorene Nanosheets for Detecting Volatile Organic Compounds: A Computational Approach

“…Van der Waals correction was included using the DFT-D3 method to correct for the weak interaction between gas molecules and the substrate. The DFT-D3 correction has been widely used for the adsorption study on phosphorene substrates for several applications. ,, In addition, the calculated adsorption energies obtained using the DFT-D2 and DFT-D3 methods are in the similar range (Table S1). The Gaussian smearing approach was used with a smearing width of 0.01 eV.…”

“…Moreover, S-doped GreenP shows superior chemical gas sensing activity for NO 2 detection, whereas B- and Si-doped GreenP shows high selectivity toward H 2 S and SO 2 . Ag-doped GreenP-based sensors also show efficient detection of amino acids . Therefore, the substitution of heteroatom and defect engineering could be an effective approach to improving the performance of GreenP-based sensing materials.…”

“…38 Ag-doped GreenP-based sensors also show efficient detection of amino acids. 46 Therefore, the substitution of heteroatom and defect engineering could be an effective approach to improving the performance of GreenP-based sensing materials. In addition, doping foreign elements (e.g., C, Si, and S) where their atomic radius is close to that of the P atom on the GreenP host may help reduce the volume change and improve its long-term stability.…”

Identification of Lung Cancer Biomarkers by Nanosensors Based on Titanium Carbide (Ti3C2Tx) MXenes

“…The implicit solvation method (ISM), as implemented in the VASP code, is used to calculate the energetics of solute− solvent interaction while using water as a continuous medium surrounding the Ti 3 C 2 T x and VOCs. 23 The specific dielectric constant of the water solvent and its corresponding reaction barriers on the VOCs and surfaces of Ti 3 C 2 T x were utilized to calculate the effects of water on the respective binding energies.…”

Molybdenum Carbide MXenes as Efficient Nanosensors toward Selected Chemical Warfare Agents

“…However, one of the vital issues in most of the gas sensors is their sensing performances in the presence of water vapor, as the detection of a target gas is very different in humid air than in dry conditions . Since the gas sensing process is strongly related to surface reactions, the sensitivity of MXenes will also change with the factors influencing the surface reactions, like the microstructures of the sensing layers with water. , In addition, an oriented electric field can also affect the electronic interactions in such a way that the sensing properties and adsorption strength between the target gas molecules and the sensor materials get altered . It is possible to modify the rate and selectivity of a catalytic reaction by using an external electric field, as long as the orientation of the electric field is aligned in favor of electron flow .…”