Computational Strategies for Schottky Barrier Heights Prediction (NIST, U. Maryland, Johns Hopkins)

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.” Abstract excerpt “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