Ti₃ Cluster-Doped 2D Goldene Surface for Electronic and Optical Sensing of Oxygen, Nitrogen, and Hydrocarbon-Based...

This theoretical study highlights the merits of pristine goldene and Ti₃ cluster-doped goldene as sensor substrates for the effective sensing of a class of respiratory biomarkers. The adsorption analysis shows that the biomarkers exhibit chemisorption toward Ti₃-cluster-doped goldene, which is validated by AIM analysis. The variation in the work function is higher for the biomarkers adsorbed on the Ti₃-cluster-doped goldene than on goldene. The current- voltage characteristics are obtained via DFT-NEGF for the prediction of the sensitivity parameter. The aromatic hydrocarbon class of biomarkers shows the highest sensitivity, followed by oxygen- and nitrogen-based biomarkers toward Ti₃ cluster-doped goldene. The Shirley optimal basis method is used for the simulation of the optical properties (refractive index, reflectivity, absorptivity, and EELS). Distinctive signals for each class of biomarkers have been observed in the IR and Vis regions. The pristine goldene has a rapid recovery rate, while the doped monolayer takes a long time to recover. The current sensitivity of Ti₃-cluster-doped goldene exhibits a 10-fold increase compared to that of pristine goldene. Conclusively, these results suggest that Ti₃ cluster-doped goldene is a promising sensing material.