Quantum-Dot Upconversion Heterostructures for Photocatalytic Water Splitting
Computational design and characterization of co-doped quantum-dot heterostructures (e.g. PbS:Yb,Er coupled to a CuBiO layer) that harvest low-energy photons via upconversion to drive photocatalytic water splitting. Combines density-functional-theory predictions of band alignment, internal electric fields, and charge transfer with machine-learning models of photon absorption to engineer visible-light photocatalysts for hydrogen production.
2501.00573
A density-functional-theory and machine-learning study of a quantum-dot-engineered heterostructure, PbS:Yb3+,Er3+/CuBiO, designed for photocatalytic water splitting. DFT gives the electronic, optical…