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Interconnect materials play the critical role of routing energy and information in integrated circuits. However, established bulk conductors, such as copper, perform poorly when scaled down beyond 10 nm, limiting the scalability of logic devices. Here, a multi‐objective search is developed, combined with first‐principles calculations, to rapidly screen over 15,000 materials and discover new interconnect candidates. This approach simultaneously optimizes the bulk electronic conductivity, surface scattering time, and chemical stability using physically motivated surrogate properties accessible from materials databases. Promising local interconnects are identified that have the potential to outperform ruthenium, the current state‐of‐the‐art post‐Cu material, and also semi‐global interconnects with potentially large skin depths at the GHz operation frequency. The approach is validated on one of the identified candidates, CoPt, using both ab initio and experimental transport studies, showcasing its potential to supplant Ru and Cu for future local interconnects. 

One-dimensional (1D) van der Waals (vdW) materials display electronic and magnetic transport properties that make them uniquely suited as interconnect materials and for low-dimensional optoelectronic applications. However, there are only around 700 1D vdW structures in general materials databases, making database curation approaches ineffective for 1D discovery. Here, we utilize machine-learning techniques to discover 1D vdW compositions that have not yet been synthesized. Our techniques go beyond discovery efforts involving elemental substitutions and instead start with a composition space of 4741 binary and 392,342 ternary formulas. We predict up to 3000 binary and 10,000 ternary 1D compounds and further classify them by expected magnetic and electronic properties. Our model identifies MoI3, a material we experimentally confirm to exist with wire-like subcomponents and exotic magnetic properties. More broadly, we find several chalcogen-, halogen-, and pnictogen-containing compounds expected to be synthesizable using chemical vapor deposition and chemical vapor transport. 

Abstract The layer stacking order in 2D materials strongly affects functional properties and holds promise for next-generation electronic devices. In bulk, octahedral MoTe₂possesses two stacking arrangements, the ferroelectric Weyl semimetal T_dphase and the higher-order topological insulator 1T′ phase. However, in thin flakes of MoTe₂, it is unclear if the layer stacking follows the T_d, 1T′, or an alternative stacking sequence. Here, we use atomic-resolution scanning transmission electron microscopy to directly visualize the MoTe₂layer stacking. In thin flakes, we observe highly disordered stacking, with nanoscale 1T′ and T_ddomains, as well as alternative stacking arrangements not found in the bulk. We attribute these findings to intrinsic confinement effects on the MoTe₂stacking-dependent free energy. Our results are important for the understanding of exotic physics displayed in MoTe₂flakes. More broadly, this work suggestsc-axis confinement as a method to influence layer stacking in other 2D materials.