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Fabrication of Schottky Diodes on Zn-polar BeMgZnO/ZnO Heterostructure Grown by Plasma-assisted Molecular Beam Epitaxy

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Effect of Exchange-Correlation Functionals on Schottky Barriers at Si/Metal Interfaces.

Viviana Dovale-Farelo^1,2, Kamal Choudhary^1,3,4

¹National Institute of Standards and Technology, Gaithersburg, Maryland 20899, United States.

The Journal of Physical Chemistry. C, Nanomaterials and Interfaces

|June 25, 2026

Summary

Accurate prediction of Schottky barrier heights (SBHs) is crucial for electronics. This study finds that aligning interface and bulk calculations improves SBH prediction accuracy, using mixed hybrid-semilocal methods with strained references for near-experimental results.

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Area of Science:

Computational materials science
Condensed matter physics
Semiconductor device physics

Background:

Accurate Schottky barrier height (SBH) prediction is vital for electronic and optoelectronic devices.
First-principles calculations face challenges like bandgap underestimation and interface alignment.

Purpose of the Study:

To systematically assess computational strategies for SBH prediction.
To identify key factors influencing SBH accuracy at metal-semiconductor interfaces.
To benchmark different theoretical approaches using Si(111)/metal interfaces.

Main Methods:

Evaluation of various exchange-correlation functionals.
Comparison of three bulk reference protocols (relaxed, relaxed with spin-orbit coupling, strained).
Assessment of structural and electrostatic consistency between interface and bulk calculations.

Main Results:

Structural and electrostatic consistency between interface and bulk calculations is the dominant factor for SBH accuracy.
Mixed hybrid-semilocal functionals combined with strained reference protocols significantly improve SBH predictions.
Achieved near-experimental accuracy for SBHs with favorable computational cost.

Conclusions:

Optimized computational strategies, focusing on interface-bulk consistency, are essential for accurate SBH prediction.
The proposed approach offers a reliable and efficient method for designing semiconductor devices.
This work provides a physically grounded framework for advancing metal-semiconductor interface studies.