Computational Investigation of 2D Dielectric Materials for MoS₂-based Electronic Nanodevices

In the pursuit of improved performance, smaller products and denser designs, the electronics industry has seen a rapid downscaling in size. Many new approaches have been implemented to facilitate this trend. In this aspect, two dimensional (2D) materials, which provide the ultimate thickness limit, have aroused immense interest. If suitable metallic, semiconducting and insulating 2D materials can be identified, devices comprised of all 2D materials could potentially be constructed.

A notable semiconducting candidate among 2D materials is Molybdenum Disulfide (MoS₂), which has proven to be a promising candidate for field-effect transistors (FETs), gas sensors, and photocatalysts. However, the mobility in single-layer MoS₂ has proven to be highly dependent on its dielectric surroundings. There is a need to identify and characterize 2D dielectric materials for potential use in conjunction with MoS₂.

The structure and properties of the materials in question, as well as their interfaces with MoS₂, are determined through Density Functional Theory (DFT) calculations. DFT is a method of obtaining a material’s electronic ground state from its electron density distribution. From the electronic ground state, various chemical and physical properties of the material related to device performance can be investigated.