Pd-functionalized 2D TMDC MoTe2 monolayer as an efficient glucose Sensor: A First-principles DFT study

The glucose concentration in human blood is an essential predictor for diagnosing and monitoring symptoms related to diabetes mellitus. In the current scenario of increasing diabetes patients daily, developing cost-effective glucose (GLU) sensors with excellent selectivity and sensitivity is relevant. The present study investigates the potential application of pristine and transition metal (TM = Sc, Pd, and Au) functionalized 2D transition metal dichalcogenide (TMDC) MoTe2 for glucose detection using first-principles Density Functional theory. The results demonstrate that the Pd and Sc functionalized systems are more highly sensitive towards the GLU than the pristine MoTe2, where the GLU adsorption is weak with an adsorption energy of −0.424 eV. The satisfactory adsorption energy (-0.8 eV), accelerated charge transfer and short recovery time (28 s) at 300 K revealed that Pd-functionalized MoTe2 could be a promising candidate for room-temperature GLU detection. The interaction of Pd on MoTe2 is due to charge transfer from Pd to MoTe2, whereas the adsorption of glucose on the Pd + MoTe2 system is facilitated through the charge transfer from the O 2p orbital of GLU to Pd. The first-principle Molecular dynamic simulations at 500 K validated the high-temperature structural stability of the MoTe2 + Pd-based GLU sensor. This research will give a solid theoretical foundation for the experimental fabrication of MoTe2-based glucometers.