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Chemical bonding theories were pioneered by American chemist Gilbert N. Lewis. He developed a model called the Lewis model to explain the type and formation of different bonds. Chemical bonding is central to chemistry; it explains how atoms or ions bond together to form molecules. It explains why some bonds are strong and others are weak, or why one carbon bonds with two oxygens and not three; why water is H2O and not H4O.

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Chemical bonding and Cu diffusion at the Cu/Ta₂N interface: a DFT study.

Jiajia Wang¹, Aibin Ma¹, Mingxue Li²

¹College of Mechanics and Materials, Hohai University, Nanjing 210098, P. R. China. aibin-ma@hhu.edu.cn yqjiang@hhu.edu.cn.

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Tantalum nitride (Ta2N) effectively prevents copper diffusion in integrated circuits. Copper bonds strongly with tantalum, not nitrogen, due to covalent bonding, with nitrogen crucial for blocking diffusion.

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Area of Science:

Materials Science
Solid State Physics
Surface Science

Background:

Tantalum nitride (Ta2N) is a key diffusion barrier in microelectronics.
Previous studies suggested preferential copper-Ta bonding at the Cu/Ta2N interface, but used mismatched models.
Understanding the bonding and diffusion mechanisms at the atomic level is crucial for advanced integrated circuits.

Purpose of the Study:

To confirm and explain the preferential bonding between copper (Cu) and tantalum (Ta) at the Cu/Ta2N interface.
To investigate the role of Ta2N in preventing Cu diffusion using accurate interface models.
To elucidate the nature of chemical bonding at the Cu/Ta2N interface.

Main Methods:

Density functional theory (DFT) calculations.
Super-cell models for simulating the Cu(111)/Ta2N(001) interface.
Calculation of interface cohesive energies.
Electronic structure analysis.
Investigation of Cu diffusion barriers.

Main Results:

Interface cohesive energy calculations confirmed preferential bonding of Cu with the Ta layer of Ta2N.
Electronic structure analysis revealed that Cu-Ta bonding is primarily covalent.
DFT calculations demonstrated Ta2N's effectiveness in preventing Cu diffusion.
The nitrogen (N) layer of Ta2N was identified as critical for inhibiting Cu diffusion.

Conclusions:

The strong Cu-Ta integration at the Cu/Ta2N interface is attributed to covalent bonding.
Ta2N serves as an effective diffusion barrier, with the N layer playing a vital role.
This study provides a validated atomic-level understanding of Cu/Ta2N interfaces for electronic applications.