Abstract
In this study, the effects of surface oxidation on the structural, electronic transport, and optical properties of two-dimensional titanium nitride (Ti3N2) MXene are examined using density functional theory calculations. Our computations demonstrate that surface-oxidized titanium nitride (Ti3N2O2) MXene is thirty percent more stable than the bare Ti3N2. Adsorption energy calculations show that oxygen terminal groups strongly adhere to the Ti atoms on the surface of the bare Ti3N2. The covalent bonding between outer Ti and N atoms in Ti3N2 MXene is partially transferred to the ionic bonding owing to the surface oxidation and resulting in the formation of covalent bonding between outer Ti and O atoms in the Ti3N2O2 MXene. This surface oxidation has a negative impact on the metallic conductivity of the bare Ti3N2 due to the reduction of density of the states at the Fermi level. The current of Ti3N2 decreases after the termination of the surface atoms with oxygen atoms. Surface oxidation reduces both absorption and the reflectivity of the Ti3N2 in the visible spectrum. However, Ti3N2O2 displays considerably higher absorption and reflectivity compared to the Ti3N2 at higher photon energies. Our results provide a reference for theoretical and experimental studies on the optoelectronics applications of titanium nitride MXenes.
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