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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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Range-separated hybrid functionals for accurate prediction of band gaps of extended systems

Jing Yang1, Stefano Falletta1, Alfredo Pasquarello1

  • 1Chaire de Simulation à l'Echelle Atomique (CSEA), Ecole Polytechnique Fédérale de Lausanne (EPFL), Lausanne, CH-1015 Switzerland.

Npj Computational Materials
|December 9, 2024
PubMed

Keywords:
Computational methodsElectronic properties and materialsElectronic structure

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