Abstract
Density functional theory calculations are performed to reveal the nature of the contact between metal (Au, Pd, Sc) and monolayer Ti2CO2, thereby finding an ideal metal contact for the application Ti2CO2 as nanoelectronic device. The calculations of effective potential and electron localization function for the Au, Pd and Sc top contacts with Ti2CO2 show that their effective tunnel barrier vanish to zero, and Pd-Ti2CO2 has minimum localization. Moreover, analyses of density of states and energy bands indicate that Au-, Pd-, and Sc-Ti2CO2 are purely Ohmic contacts, leading to a high electron injection efficiency, and Pd has the lowest Schottky barriers. The electron density and electron difference density are investigated, indicating that a strong electron interaction occurs between Pd and Ti2CO2. Based on these results, the device based on Ti2CO2 with Pd electrodes should have better electron injection efficiency and lower contact resistance than the one with Au or Sc electrodes.
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