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First-principles study of distance-dependent electronic coupling in TMD–metal interfaces
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DOI：10.1016/j.commatsci.2026.114512.png)
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Abstract
En 中文
• Trend in interface separation with MIGS, SBH, TBH and Fermi-level pinning (FLP). • FLP-free contacts achieved at 5 Å interface separation across all metals. • SBH polarity aligns with Schottky–Mott limit as separation increases. • Tunneling barrier height rises sharply beyond 4 Å, reducing transmission • Design trade-off: FLP suppression vs. carrier injection efficiency.
Keywords:
Fermi-level pinning
Metal-induced gap states
Schottky barrier
Tunnel barrier
Transition metal dichalcogenides
Band bending
Interface engineering
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