Screening 0D materials for 2D nanoelectronics applications

TL;DR

This study computationally screens zero-dimensional materials to identify promising candidates for use as insulators or dielectrics in 2D nanoelectronic devices, focusing on properties like stability, band gap, and dielectric constant.

Contribution

It introduces a systematic computational approach to identify 0D materials suitable for integration with 2D nanoelectronics, expanding beyond previously studied 0D materials.

Findings

Identified 16 promising 0D materials with high melting points and band gaps.

Confirmed all selected 0D materials are van der Waals bonded.

Demonstrated potential for weak perturbation of 2D electronic properties.

Abstract

As nanoelectronic devices based on two-dimensional (2D) materials are moving towards maturity, optimization of the properties of the active 2D material must be accompanied by equal attention to optimizing the properties of and the interfaces to the other materials around it, such as electrodes, gate dielectrics, and the substrate. While these are usually either 2D or 3D materials, recently K. Liu et al. [Nat. Electron. 4, 906 (2021)] reported on the use of zero-dimensional (0D) material, consisting of vdW-bonded Sb$_2$O$_3$ clusters, as a highly promising insulating substrate and gate dielectric. Here, we report on computational screening study to find promising 0D materials for use in nanoelectronics applications, in conjunction with 2D materials in particular. By combining a database and literature searches, we found 16 materials belonging to 6 structural prototypes with high melting points and high band gaps, and a range of static dielectric constants. We carried out additional first-principles calculations to evaluate selected technologically relevant material properties, and confirmed that all these materials are van der Waals-bonded, thus allowing for facile separation of 0D clusters from the 3D host and also weakly perturbing the electronic properties of the 2D material after deposition.