Electronic structure of SLSiN under charge density modulation

TL;DR

This study uses first-principles calculations to explore how incremental charge addition or removal affects the electronic properties of SLSiN, revealing a controllable insulator-to-metal transition.

Contribution

It demonstrates that charge density modulation can induce an insulator-to-metal transition in SLSiN, providing insights into its electronic tunability.

Findings

Charge modulation drives insulator-metal transition.

SLSiN remains stable with zero electronegativity.

Electronic properties are tunable via charge control.

Abstract

First-principles density-functional theory calculations were carried out to assess how incremental unit-cell charging alters the electronic behavior of SLSiN (single-layer Si$_3$N$_4$). The net charge per cell was systematically tuned from $n\,=\,0$ (the neutral/reference configuration) to $n\,=\,\pm\,1,\pm\,2$, and $\pm\,3$ elementary charges, and for each charged configuration the band structure and density of states were evaluated at the PBE level. In its neutral state, SLSiN exhibits zero electronegativity, signifying both its indifference to additional electron density and its intrinsic stability when integrated into heterostructures. Altogether, these results reveal that precise control of the charge density can drive SLSiN across an insulator-to-metal transition.