High-throughput computational screening of two-dimensional oxides for high-performance electronic and optoelectronic devices

Two-dimensional (2D) materials have emerged as promising candidates for next-generation electronic and optoelectronic devices due to their high mobility, good electrostatics, and strong light-matter interaction. The 2D oxides are featured by their superior air stability and wide bandgaps, but their applications in high-performance p-type field-effect transistors (FETs) and photodetectors are lacking a systematic and detailed evaluation. In this work, we perform high-throughput screening of binary 2D oxides and identify five candidates with significant potentials for low-power logic devices, high-response ultraviolet (UV) photodetectors, polarizers, and high-k gate dielectrics. These 2D oxide candidates exhibit exceptionally high on-state (${I}_{\mathrm{on}}$) current for p-type FETs at a 5-nm gate length region and excellent responsivity for UV photodetectors, outperforming the majority of the reported 2D materials. Our findings provide theoretical insights that address challenges in expanding the applicability of 2D oxides in advanced electronic and optoelectronic device technology beyond the current complementary metal-oxide-semiconductor technology.