Green Phosphorene as a Promising Biosensor for Detection of Furan and p-Xylene as Biomarkers of Disease: A DFT Study.
Aref AasiErfan AasiSadegh Mehdi AghaeiBalaji PanchapakesanPublished in: Sensors (Basel, Switzerland) (2022)
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, C 8 H 10 (p-xylene), and H 2 O on pristine GP and S- and Si-doped GP are investigated using the density functional theory (DFT) calculation. Furan and C 8 H 10 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 C 8 H 10 detection. It is manifested that furan and C 8 H 10 are physisorbed on the S-, and Si-doped GP with small adsorption energy and negligible charge transfer. However, the calculations disclose that furan and C 8 H 10 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.
Keyphrases
- density functional theory
- prostate cancer
- room temperature
- molecular dynamics
- quantum dots
- visible light
- end stage renal disease
- radical prostatectomy
- endothelial cells
- gold nanoparticles
- chronic kidney disease
- label free
- prognostic factors
- ionic liquid
- mass spectrometry
- crystal structure
- benign prostatic hyperplasia