Abstract
First principles calculations are employed to investigate the structure, electronic properties, and oxygen incorporation/diffusion characteristics of the Σ5 TiN(310) tilt grain boundary with relevance to applications of polycrystalline TiN in microelectronics and protective coatings. We show that the grain boundary does not significantly modify electronic states near the Fermi energy but does induce an upward shift of up to 0.6 eV in a number of deeper occupied bands. We also show that oxygen is preferentially incorporated into the TiN grain boundary (GB) but must overcome relatively high activation energies for further diffusion. These predictions are consistent with the “stuffed barrier model” proposed to explain the good barrier characteristics of TiN. We also show that while the oxidizing power of TiN GBs is not sufficient to reduce HfO2 (a prototypical gate dielectric material), they can act as a scavenger for interstitial oxygen. Altogether, these results provide the much needed atomistic insights into the properties of a model GB in TiN and suggest a number of directions for future investigation.
Highlights
In this article, we perform first principles theoretical calculations to predict the structure, electronic properties, and oxygen incorporation and diffusion characteristics of a Titanium nitride (TiN) grain boundary (GB)
We show that the grain boundary does not significantly modify electronic states near the Fermi energy but does induce an upward shift of up to 0.6 eV in a number of deeper occupied bands
We show that oxygen is preferentially incorporated into the TiN grain boundary (GB) but must overcome relatively high activation energies for further diffusion
Summary
We perform first principles theoretical calculations to predict the structure, electronic properties, and oxygen incorporation and diffusion characteristics of a TiN GB. In ReRAM applications, the non-equilibrium process driven by the applied electrical bias and Joule heating could conceivably lead to oxygen transfer.3,15,16 These predictions are amenable to testing by a range of structural and spectroscopic probes— including scanning transmission electron microscopy, X-ray. For a ceramic material, TiN is metallic (with electrical resistivity of $30–70 lX cm) and finds a number of applications which utilize this property. These include electrodes in advanced field effect transistors and emerging resistive switching memory technologies, cathodes for high energy density lithium-sulfur batteries, electrodes in photovoltaic cells, and materials for plasmonics.. These include electrodes in advanced field effect transistors and emerging resistive switching memory technologies, cathodes for high energy density lithium-sulfur batteries, electrodes in photovoltaic cells, and materials for plasmonics. a wide range of tilt and twist GBs can observed experimentally in TiN, tilt GBs on the [001] axis are very common in highly textured films. A recent study on MgO (a material which has the same crystal structure as TiN) demonstrated the predominance of high site coincidence (low sigma) tilt GBs in such granular films.
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