Green Phosphorene as a Promising Biosensor for Detection of Furan and p-Xylene as Biomarkers of Disease: A DFT Study

Abstract

In this work, Green Phosphorene (GP) monolayers are studied as an electronic sensing element for detecting prostate cancer biomarkers from human urine. The adsorption of furan, C8H10 (p-xylene), and H2O on pristine GP and S- and Si-doped GP are investigated using the density functional theory (DFT) calculation. Furan and C8H10 molecules have been considered as important biomarkers of prostate cancer patients. First-principles DFT calculations are applied, and the results divulged that pristine GP could be a promising candidate for furan and C8H10 detection. It is manifested that furan and C8H10 are physisorbed on the S-, and Si-doped GP with small adsorption energy and negligible charge transfer. However, the calculations disclose that furan and C8H10 are chemically adsorbed on the pristine GP with adsorption energy of −0.73, and −1.46 eV, respectively. Moreover, we observe that a large charge is transferred from furan to the pristine GP with amount of −0.106 e. Additionally, pristine GP shows short recovery time of 1.81 s at room temperature under the visible light, which make it a reusable sensor device. Overall, our findings propose that the pristine GP sensor is a remarkable candidate for sensing of furan and other biomarkers of prostate cancer in the urine of patients.

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

“…In other words, its electronic structure must be significantly altered upon adsorption, leading to the change in the electronic conductivity. Although it is known that the conventional GGA-PBE method underestimates band gaps of semiconductors, it can be effectively used to account for the relative changes in the electronic structure upon gas adsorption. ,,,, Hence, we examined the change of DOS of the GreenP substrates upon adsorption within the description of the PBE functional. As shown in Figure a–e, VOC adsorptions on the pristine GreenP do not significantly change the DOS of the host substrate, especially the band gap that remains the same for all considered adsorbed molecules.…”

Comparative Analysis of the Hydrazine Interaction with Arylene Diimide Derivatives: Complementary Approach Using First Principles Calculation and Experimental Confirmation

“…It should be noted that the Mulliken charge analysis presents a reliable approach for modeling the valence charge distribution in isolated molecular systems as well as partial charge transfer associated with specific molecular interactions between the probe and target molecules. − Clearly, Q transfer > 0 (Q transfer < 0) suggests donor (acceptor) type charge transfer, where electrons are transferred from hydrazine to the probe molecule (from the probe molecule to hydrazine). , τ = ν 0 − 1 nobreak0em0.25em⁡ exp ( − E binding /KT ) The recovery time is defined from transition-state theory, which represents the time required for the bound hydrazine to dissociate itself from the probe molecule at a given environmental temperature for a specific hydrazine/probe binding configuration, , where T is the ambient temperature in degrees Kelvin, K is the Boltzmann constant, and v 0 is the attempt frequency . Following transition-state theory, the attempt frequency is considered to be constant, with a standard value of v 0 = 10 13 s –1 at visible light exposure. , …”

“…41 Following transition-state theory, the attempt frequency is considered to be constant, with a standard value of v 0 = 10 13 s −1 at visible light exposure. 42,43 Finally, in this work for the detailed theoretical analysis of molecular interactions, the spatial electron density profiles in RGB color code are considered with a density of between 1 and 7 Å −3 to optimize the visual effects.…”

Pristine and transition metal decorated holey graphyne monolayer as an ammonia sensor: insights from DFT simulations

“…The recovery time apprehends the time required for the sensor for the desorption of the adsorbed gas molecule from its surface and is highly correlated with the exposed temperature. It can be obtained from the transition state theory and Van't Hoff-Arrehenius's explanation [50,51]:…”