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Updated: Apr 12, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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Electronic properties of molecules and surfaces with a self-consistent interatomic van der Waals density functional

Nicola Ferri1, Robert A DiStasio2, Alberto Ambrosetti1

  • 1Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany.

Physical Review Letters
|May 16, 2015
PubMed
Summary

Van der Waals interactions significantly impact electronic properties, especially for alkali-metal dimers and interfaces. Self-consistent calculations reveal unexpected charge redistribution and effects on work functions.

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