Arrigo Calzolari¹, Alessandra Catellani^1*

1 CNR NANO, Via Campi 213, Modena, Italy

* Corresponding authors emails: alessandra.catellani@nano.cnr.it

DOI10.24435/materialscloud:pr-fw [version v1]

Publication date: Feb 01, 2022

How to cite this record

Arrigo Calzolari, Alessandra Catellani, Controlling the TiN electrode work function at the atomistic level: a first principles investigation, Materials Cloud Archive 2022.20 (2022), https://doi.org/10.24435/materialscloud:pr-fw

Description

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.

Materials Cloud sections using this data

Files

File name	Size	Description
IEEE_TiN.zip MD5md5:d42f08eae49b05a2bf4fcbfee29420cc	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
README.txt MD5md5:8fc84f7b6891c3c98e50803664788218	354 Bytes	Readme file

License

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Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

Intersect DFT electrodes gates defects oxidation titanium nitride