Abstract
Using first-principles calculations, we investigate the electron transport properties of monolayers of phosphorene and molybdenum disulfide (MoS2) for use as potential hydrogen peroxide sensors. Excessive production of hydrogen peroxide (H2O2) in the human body can be an indication of disease. Thus, the availability of a cost-effective and simple to use sensor with single molecule sensitivity is of high importance. Using the DFT-NEGF approach (density functional theory together with the nonequilibrium green functional formalism), we find that the adsorption of hydrogen peroxide on the two-dimensional (2D) monolayers display distinctive electron transmission and current–voltage characteristics compared to the pristine substrates, with phosphorene exhibiting the greater effect. This indicates that these structures could serve as potential H2O2 sensors. The atomic mechanisms responsible are identified through calculation of the density of states, electronic band gap, molecular projected self-consistent Hamiltonian states, and charge transfer.
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