Zero-Dipole Schottky Contact: Homologous Metal Contact to 2D Semiconductor

Abstract: Band alignment of metal contacts to 2D semiconductors often deviate from the ideal Shottky-Mott (SM) rule due to the non-ideal factors such as the formation of interface dipole and metal-induced gap states (MIGS). Although MIGS can be strongly suppressed using van der Waals (vdW) contact engineering, the interface dipole is hard to eliminate due to the electronegativity difference of the two contacting materials. Here we show that interface dipole can be practically eliminated in 2D semiconducting MoSi$_2$N$_4$ when contacted by its homologous metallic counterpart MoSi$_2$N$_4$(MoN)$_n$ ($n = 1-4$). The SiN outer sublayers, simultaneously present in both MoSi$_2$N$_4$ and MoSi$_2$N$_4$(MoN)$_n$, creates nearly equal charge `push-back' effect at the contact interface. This nearly symmetrical charge redistribution leads to zero net electron transfer across the interface, resulting in a \emph{zero-dipole} contact. Intriguingly, we show that even in the extreme close-contact case where MoSi$_2$N$_4$(MoN) is arbitrarily pushed towards MoSi$_2$N$_4$ with extremely small interlayer distance, the interface dipole remains practically zero. Such \emph{zero-dipole} Schottky contact represents a peculiar case where the SM rule, usually expected to occur only in the non-interacting regime, manifests in MoSi$_2$N$_4$/MoSi$_2$N$_4$(MoN)$_n$ vdWH even though the constituent monolayers interact strongly. A model for pressure sensing is then proposed based on changing the interlayer distance in MoSi$_2$N$_4$/MoSi$_2$N$_4$(MoN) vdWH.