Accelerated Discovery of Topological Conductors for Nanoscale Interconnects

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 0 K 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, <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:semantics><mml:msub><mml:mi>ZrB</mml:mi> <mml:mn>2</mml:mn></mml:msub> <mml:annotation>${\rm ZrB}_2$</mml:annotation></mml:semantics> </mml:math> , MoC, WC, and nitrides <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:semantics><mml:mrow><mml:mi>A</mml:mi> <mml:mi>N</mml:mi></mml:mrow> <mml:annotation>$A{\rm N}$</mml:annotation></mml:semantics> </mml:math> where <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:semantics><mml:mrow><mml:mi>A</mml:mi> <mml:mo>=</mml:mo> <mml:mo>(</mml:mo> <mml:mi>Mo</mml:mi> <mml:mo>,</mml:mo> <mml:mspace></mml:mspace> <mml:mi>Ta</mml:mi> <mml:mo>,</mml:mo> <mml:mspace></mml:mspace> <mml:mi>W</mml:mi> <mml:mo>)</mml:mo></mml:mrow> <mml:annotation>$A=(\mathrm{Mo},\, \mathrm{Ta},\, \mathrm{W})$</mml:annotation></mml:semantics> </mml:math> 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.