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

Yucui Xiang; Ke Long; Dazhong Sun; Hanling Wang; Daokuan Ma; Shiyu Zheng; Shuaijun Wang; Jinqiang Zhang; Jing Fan; Li‐Yong Gan; Xiaoyuan Zhou

doi:10.1039/d6cc01828a

January 1, 2026Chemical Communications

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

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Key Points

This research investigates how dopants influence carrier lifetimes in brookite TiO2 through defect states.
Utilized nonadiabatic molecular dynamics to analyze carrier recombination dynamics.
Examined the effects of various dopants including Cl, P, and C.
Identified the optimal dopant based on carrier lifetime enhancement.
Chlorine (Cl) acts as the optimal dopant, enhancing carrier lifetime significantly.
Phosphorus (P) and Carbon (C) were found to accelerate recombination, reducing carrier lifetimes.
Higher electronegativity of dopants correlates with changes in recombination dynamics.

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Implication

Assesses carrier lifetimes in TiO2, revealing the effects of different dopants.

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...

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Xiang et al. (2026) studied this question.

synapsesocial.com/papers/6a226810763171746d546a2b https://doi.org/10.1039/d6cc01828a

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

Key Points

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Abstract

Discussion

Cite This Study

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

Key Points

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Implication

Abstract

Discussion

Cite This Study

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