QUANTUM MATERIALS ENGINEERING FOR NEXT-GENERATION ELECTRONICS: LINKING ELECTRONIC STRUCTURE, DEFECT CHEMISTRY, AND NANOSCALE TRANSPORT IN FUNCTIONAL MATERIALS

Abstract

The relentless scaling of silicon-based complementary metal-oxide-semiconductor (CMOS) technology is approaching fundamental physical limits, including short-channel effects, quantum tunneling leakage, and excessive Joule heating. Quantum materials encompassing two-dimensional van der Waals heterostructures, topological insulators, Dirac and Weyl semimetals, complex oxides, and high-entropy phases offer transformative paradigms for next-generation electronics by exploiting quantum degrees of freedom such as spin, valley index, and topological surface states. This review establishes a unified framework linking three interconnected domains: electronic structure, defect chemistry, and nanoscale transport dynamics. We examine Kröger-Vink defect equilibria in functional oxides, strain-defect coupling at dislocations, thermal tuning of anti-site defects in magnetic topological materials, and entropy-stabilized defect landscapes in high-entropy oxides. Electronic structure modulation through band topology, correlated moiré physics, and interfacial Rashba coupling is analyzed alongside quantum transport formalisms, including density functional theory coupled with non-equilibrium Green's functions (DFT-NEGF), topological protection mechanisms, spin qubit dephasing, and terahertz-driven ultrafast dynamics. Next-generation device architectures are discussed, including spintronic logic and memory, silicon and germanium hole spin-qubit integration, and defect-mediated catalytic electronics. Finally, we address emerging bottlenecks in deterministic defect synthesis, machine-learning-assisted material discovery, and interfacial strain management for CMOS integration. By redefining defects as deterministic design tools rather than unwanted anomalies, this review provides a rational pathway toward post-CMOS microelectronics, spintronic memory, and quantum hardware.