Abstract

As nanoelectronic devices based on 2D materials are moving toward 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 0D material, consisting of vdW-bonded Sb₂O₃ clusters, as a highly promising insulating substrate and gate dielectric. Here, a computational screening study to find promising 0D materials for use in nanoelectronics applications, in conjunction with 2D materials in particular, is reported. By combining a database and literature searches, 16 materials belonging to 6 structural prototypes are found with high melting points and high band gaps, and a range of static dielectric constants. Additional first-principles calculations are carried out to evaluate selected technologically relevant material properties, and it is confirmed that all these materials are van der Waals-bonded, thus allowing for facile separation of 0D clusters from the 3D host and only weakly perturbing the electronic properties of the 2D material after deposition.