Publication date: Feb 01, 2022
The paper reports on a theoretical description of work function of TiN, which is one of the most used materials for the realization of electrodes and gates in CMOS devices. Indeed, although the work function is a fundamental quantity in quantum mechanics and also in device physics, as it allows the understanding of band alignment at heterostructures and gap states formation at the metal/semiconductor interface, the role of defects and contaminants is rarely taken into account. Here, by using first principles simulations, we present an extensive study of the work function dependence on nitrogen vacancies and surface oxidation for different TiN surface orientations. The results complement and explain a number of existent experimental data, and provide a useful tool to tailoring transport properties of TiN electrodes in device simulations.
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|5.6 MiB||Each folder contains for each surface and for each thickness, the input and output files for Quantum Espresso and the atomic configuration in xyz format|
|354 Bytes||Readme file|