Accelerated Discovery of Topological Conductors for Nanoscale Interconnects

Abstract

The sharp increase in resistivity of copper interconnects at ultra-scaled dimensions threatens the continued miniaturization of integrated circuits. Topological semimetals (TSMs) with gapless surface states (Fermi arcs) provide conduction channels resistant to localization. Here we develop an efficient computational framework to quantify 0K surface-state transmission in nanowires derived from Wannier tight-binding models of topological conductors that faithfully reproduce relativistic density functional theory results. Sparse matrix techniques enable scalable simulations incorporating disorder and surface roughness, allowing systematic materials screening across sizes, chemical potentials, and transport directions. A dataset of 3000 surface transmission values reveals TiS, ZrB${}_2$, and nitrides AN where A=(Mo, Ta, W) as candidates with conductance matching or exceeding copper and benchmark TSMs NbAs and NbP. This dataset further supports machine learning models for rapid interconnect compound identification. Our results highlight the promise of topological conductors in overcoming copper's scaling limits and provide a roadmap for data-driven discovery of next-generation interconnects.

12 + 111 pages, 6 + 6 figures

References in corpus (19)

• Quantum ESPRESSO toward the exascale
• A General-Purpose Machine Learning Framework for Predicting Properties of Inorganic Materials
• Topological nodal line semimetals
• Topological Semimetals
• Discovery of topological Weyl fermion lines and drumhead surface states in a room temperature magnet
• Progress and prospects in magnetic topological materials
• Topological Weyl semimetals in the chiral antiferromagnetic materials Mn3Ge and Mn3Sn
• All Topological Bands of All Nonmagnetic Stoichiometric Materials
• General framework for E(3)-equivariant neural network representation of density functional theory Hamiltonian
• Performance Assessment of Universal Machine Learning Interatomic Potentials: Challenges and Directions for Materials' Surfaces
• Transferable E(3) equivariant parameterization for Hamiltonian of molecules and solids
• Band Engineering of Dirac Semimetals using Charge Density Waves
• Ultralow Electron-Surface Scattering in Nanoscale Metals Leveraging Fermi Surface Anisotropy
• Origin of the Electron-Phonon Interaction of Topological Semimetal Surfaces Measured with Helium Atom Scattering
• Unconventional Resistivity Scaling in Topological Semimetal CoSi
• Topogivity: A Machine-Learned Chemical Rule for Discovering Topological Materials
• Trigonal Symmetry Breaking and its Electronic Effects in Two-Dimensional Dihalides and Trihalides
• Surface-dominated conductance scaling in Weyl semimetal NbAs
• Emerging Microelectronic Materials by Design: Navigating Combinatorial Design Space with Scarce and Dispersed Data