Researchers from NIST, University of Maryland, and Johns Hopkins University published a technical paper titled “Effect of Exchange-Correlation Functionals on Schottky Barriers at Si/Metal Interfaces.”
“Accurate prediction of Schottky barrier heights (SBHs) at metal–semiconductor interfaces is essential for understanding and optimizing charge injection in electronic and optoelectronic devices. However, first-principles calculations of SBHs remain challenging due to semiconductor bandgap underestimation, metal Fermi level placement, lattice mismatch, geometric alignment, and electrostatic potential alignment across the interfaces. In this work, we present a systematic and physically grounded assessment of computational strategies for SBH prediction using Si(111)/metal (Al, Cu, Ag, Au) interfaces as representative test cases.”
Find the technical paper here. June 2026.
Dovale Farelo, Viviana Faride, and Kamal Choudhary. “Effect of Exchange-Correlation Functionals on Schottky Barriers at Si/Metal Interfaces.” Journal of Physical Chemistry C 130, no. 24 (2026). https://doi.org/10.1021/acs.jpcc.6c01668.
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