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Updated: May 18, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Benchmarking van der Waals density functionals with experimental data: potential-energy curves for H2 molecules on
Kyuho Lee1, Kristian Berland, Mina Yoon
1Department of Physics and Astronomy, Rutgers University, Piscataway, NJ 08854-8019, USA.
Abstract:
Detailed physisorption data from experiment for the H(2) molecule on low-index Cu surfaces challenge theory. Recently, density functional theory (DFT) has been developed to account for nonlocal correlation effects, including van der Waals (dispersion) forces. We show that the functional vdW-DF2 gives a potential-energy curve, potential-well energy levels and difference in lateral corrugation promisingly close to the results obtained by resonant elastic backscattering-diffraction experiments. The backscattering barrier is sensitive to the choice of exchange functional approximation. Further, the DFT-D3 and TS-vdW corrections to traditional DFT formulations are also benchmarked, and deviations are analyzed.
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