Abudusaimaiti Yimiti

Mixed-Anion-Induced Asymmetric Orbital Hybridization Governs Carrier Transport and Photoresponse in Monolayer TiOS

Mixed-anion coordination in monolayer TiOS induces orbital-selective hybridization, tailoring its electronic structure for multifunctional applications. First-principles calculations demonstrate that monolayer TiOS is dynamically and thermally stable with a low cleavage energy of 0.452 J m–2, indicating high feasibil...