High-Throughput Computational Design of Inorganic Molecular Crystal-Based High-κ Dielectrics for Two-Dimensional...

Area of Science:

• Materials Science
• Condensed Matter Physics
• Nanotechnology

Background:

• Inorganic molecular crystals (IMCs) are promising high-κ dielectrics for 2D electronics.
• Their dangling-bond-free surfaces allow direct integration with 2D semiconductors.
• Limited IMCs are known, and their interface properties with 2D materials are underexplored.

Purpose of the Study:

• To efficiently screen IMCs for high-κ dielectric applications in 2D electronics.
• To identify promising IMCs with an optimal balance of dielectric constant and band gap.
• To pinpoint suitable IMCs for specific 2D semiconductors like MoS2 and black phosphorene.

Main Methods:

• High-throughput computational screening of a large materials database.
• Prediction of dielectric properties (dielectric constant, band gap) for IMCs.
• Analysis of interface properties, including band offsets, defect tolerance, and leakage current.

Main Results:

• Six IMCs (Sb2S2O9, two Bi2O3 phases, As2S2O9, Sb2O3, Te2H2O3F4) identified as promising high-κ dielectrics.
• Specific IMCs recommended for MoS2 and black phosphorene (BP).
• Demonstrated high-performance interfaces like BP/Sb2S2O9 and MoS2/Bi2O3 with favorable properties.
• Confirmed downscaling potential to sub-1 nm equivalent oxide thickness (EOT).

Conclusions:

• The study accelerates the discovery of IMC-based high-κ dielectrics.
• Identified IMCs and interfaces are suitable for high-performance 2D electronics.
• The findings pave the way for advanced DRAM and CPU applications using 2D materials.