Defect-state-controlled carrier recombination dynamics in nonmetal-doped brookite TiO2

Abstract

Carrier lifetimes in nonmetal-doped brookite TiO2 are governed by dopant-induced in-gap defect-state reconstruction. Nonadiabatic molecular dynamics identifies Cl as optimal, whereas P and C accelerate recombination. Higher electronegativity and larger atomic mass generally favor longer lifetimes, providing a useful kinetic guideline for designing efficient nonmetal-doped brookite TiO2 photocatalysts.