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

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.