Recommended by

Indexed by

Controlling the TiN electrode work function at the atomistic level: a first principles investigation

Arrigo Calzolari1, Alessandra Catellani1*

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), doi: 10.24435/materialscloud:pr-fw.


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

No Explore or Discover sections associated with this archive record.


File name Size Description
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


Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Journal reference
A. Calzolari and A. Catellani, IEEE Access, 8, 156308-156313 (2020) doi:10.1109/ACCESS.2020.3017726


Intersect DFT electrodes gates defects oxidation titanium nitride

Version history:

2022.20 (version v1) [This version] Feb 01, 2022 DOI10.24435/materialscloud:pr-fw