Computational Materials Design of High-κ Dielectrics for Low-Power Microelectronic Devices
Keywords:
computational materials design, high-k dielectrics, low-power microelectronics, materials informatics, process integration, sustainability, data governance, semiconductor materialsAbstract
The design of high-permittivity dielectric materials has become a central challenge in the pursuit of low-power microelectronic devices. As silicon dioxide gate dielectrics approach fundamental thickness limits, leakage currents and reliability degradation increasingly constrain energy-efficient scaling. Computational materials design has emerged as a strategic response, but its full impact depends not only on the accuracy of atomistic simulations but also on the coordination of data infrastructure, process models, manufacturing constraints, and policy frameworks. This paper presents a system-level examination of computational materials design for high-k dielectrics. It analyzes the historical scaling context, the structural trade-offs among candidate dielectric systems, the role of high-throughput computational platforms, the integration of machine learning methods with electronic structure calculations, and the implications for manufacturing deployment and supply chain governance. Particular attention is given to the interplay between dielectric performance, interface stability, process compatibility, and long-term sustainability. The discussion includes the governance of materials data, reproducibility of computational workflows, fairness in research infrastructure access, and the policy dimensions of critical raw material dependence. By framing computational materials design as a socio-technical system rather than a purely computational exercise, the paper identifies pathways toward robust, scalable, and responsible innovation in energy-efficient microelectronics.
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This article is published under the Creative Commons Attribution 4.0 International License (CC BY 4.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.
