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Updated: Feb 6, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Properties of homo- and hetero-Schottky junctions from first principle calculations
James C Greer1, Anders Blom2, Lida Ansari3
1University of Nottingham Ningbo New Materials Institute & Department of Electrical and Electronic Engineering, University of Nottingham Ningbo China, 199 Taikang East Road, Ningbo 315100, People's Republic of China.
Abstract:
Electronic structure calculations for a homo-material semimetal (thick Sn)/semiconductor (thin Sn) heterodimensional junction and two conventional metal (Ag or Pt)/silicon hetero-material junctions are performed. Charge distributions and local density of states are examined to compare the physics of junctions formed by quantum confinement in a homo-material, heterodimensional semimetal junction with that of conventional Schottky hetero-material junctions. Relative contributions to the Schottky barrier heights are described in terms of the interface dipoles arising due to charge transfer at the interface and the effects of metal induced gap states extending into the semiconducting regions. Although the importance of these physical mechanisms vary for the three junctions, a single framework describing the junction energetics captures the behaviors of both the heterodimensional semimetal junction and the more conventional metal/semiconductor junctions.
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