Small Systems Laboratory, Department of Mechanical Engineering, Worcester Polytechnic Institute, Worcester, MA 01609, USA.
Department of Mechanical Engineering, Boston University, Boston, MA 02215, USA.
Sensors (Basel). 2022 Apr 21;22(9):3178. doi: 10.3390/s22093178.
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, CH (p-xylene), and HO on pristine GP and S- and Si-doped GP are investigated using the density functional theory (DFT) calculation. Furan and CH 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 CH detection. It is manifested that furan and CH are physisorbed on the S-, and Si-doped GP with small adsorption energy and negligible charge transfer. However, the calculations disclose that furan and CH 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.
在这项工作中，绿磷烯 (GP) 单层被研究作为一种电子传感元件，用于从人尿中检测前列腺癌生物标志物。使用密度泛函理论 (DFT) 计算研究了呋喃、CH（对二甲苯）和 HO 在原始 GP 以及 S 和 Si 掺杂 GP 上的吸附。呋喃和 CH 分子已被认为是前列腺癌患者的重要生物标志物。应用第一性原理 DFT 计算，结果表明原始 GP 可能是呋喃和 CH 检测的有前途的候选者。结果表明，呋喃和 CH 以小的吸附能和可忽略的电荷转移物理吸附在 S 和 Si 掺杂的 GP 上。然而，计算表明呋喃和 CH 以吸附能分别为-0.73 和-1.46 eV 的化学吸附在原始 GP 上。此外，我们观察到呋喃向原始 GP 转移了大量的-0.106 e。此外，在室温下，原始 GP 在可见光下的恢复时间为 1.81 s，这使其成为一种可重复使用的传感器装置。总的来说，我们的研究结果表明，原始 GP 传感器是一种用于检测患者尿液中呋喃和其他前列腺癌生物标志物的有前途的候选者。
