Screening 0D Materials for 2D Nanoelectronics Applications

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 Sb2O3 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.

Emergence of Two-Dimensional Inorganic Molecular Crystals

“…This basic idea also interested Komsa's research group who screened inorganic molecular crystals from the materials database through high throughput calculations. 32 Dozens of inorganic materials have been discovered. We indeed tried another approach to create new 2D IMCs.…”

“…In analogue to the development roadmap of layered 2D materials since the discovery of graphene, we anticipated that, besides Sb 2 O 3 , there were many other inorganic molecular crystals that can be fabricated to 2D form. This basic idea also interested Komsa’s research group who screened inorganic molecular crystals from the materials database through high throughput calculations . Dozens of inorganic materials have been discovered.…”

Asymmetric Band Alignments and Remark Defect Tolerability at the Interface of High-k Dielectric Sb2O3 and 2D Semiconductor MoS2

“…Recently, inorganic molecular crystals (IMCs) have emerged as novel high- k dielectrics for 2D semiconductors. IMCs consist of self-passivated molecule clusters connected via weak vdW interaction. − This unique structural feature of IMCs offers dangle-bond-free surfaces, and more importantly, it enables the deposition of high-quality IMC films on 2D semiconductor MoS 2 surface directly at a temperature below 500 K. Among various IMCs, Sb 2 O 3 has been identified as a promising high- k dielectrics for monolayer MoS 2 . This is due to its high dielectric constant (∼11.3) and relatively large band gap (∼3.9 eV) .…”

Few-layer α-Sb2O3 molecular crystals as high-k van der Waals dielectrics: electronic decoupling and significant surface ionic behaviors

“…[22][23][24][25][26][27] Also, efforts to search for or design high-performance inorganic molecular crystal dielectrics through theoretical methods are ongoing. 28,29 However, a comprehensive study on the electronic structure and dielectric properties of few-layered a-Sb 2 O 3 molecular crystals and the interface physics between these materials and typical 2D semiconductors is still lacking.…”