Relationship between Atomic Structure, Composition, and Dielectric Constant in Zr-SiO₂ Glasses

Area of Science:

• Materials Science
• Computational Materials Science
• Semiconductor Technology

Background:

• Computer-aided material design (CAMD) has a long history but was limited by computational resources.
• Recent advancements in computing power are expanding the applicability of CAMD.
• High-permittivity dielectric materials are crucial for the advancement of complementary metal oxide semiconductor (CMOS) technology.

Purpose of the Study:

• To apply CAMD for engineering high-permittivity dielectric materials for advanced CMOS technology.
• To investigate ZrO2-doped silica glasses using computational methods.
• To demonstrate the capability of CAMD in developing critical materials for semiconductor nodes.

Main Methods:

• Development of a Reax force field incorporating Si, O, Zr, and H.
• Classical molecular dynamics simulations to compute the static dielectric constant.
• Analysis of silica glasses with low Zr concentration.

Main Results:

• Numerical estimations for ZrO2-doped silica dielectrics were obtained.
• Computed static dielectric constants were compared against experimental values.
• The study provides a foundation for CAMD applications in materials engineering.

Conclusions:

• CAMD, powered by increased computational resources, can enable the engineering of advanced materials.
• The developed Reax force field and simulation approach are effective for studying dielectric properties.
• This work demonstrates a pathway for designing critical materials for future CMOS technology nodes.