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; Liyong Gan; Xiaoyuan Zhou

doi:10.1039/D6CC01828A

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

Yucui Xiang,†^ab Ke Long,†^a Dazhong Sun,^a Hanling Wang,^a Daokuan Ma,^a Shiyu Zheng,^a Shuaijun Wang,

^c Jinqiang Zhang,

*^d Jing Fan,

*^e Liyong Gan

*^ab and Xiaoyuan Zhou

^ab

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* Corresponding authors

^a College of Physics and Center of Quantum Materials and Devices, Chongqing University, Chongqing 401331, China
E-mail: ganly@cqu.edu.cn

^b Chongqing Institute of New Energy Storage Materials and Equipment, Chongqing 401120, China

^c School of Energy and Power Engineering, Jiangsu University, Zhenjiang 212013, China

^d School of Molecular Sciences, The University of Western Australia, Perth, WA 6009, Australia
E-mail: jinqiang.zhang@uwa.edu.au

^e Center for Computational Science and Engineering, Southern University of Science and Technology, Shenzhen 518055, China
E-mail: fanj@sustech.edu.cn

Abstract

Nonadiabatic molecular dynamics reveals dopant-controlled carrier lifetimes in brookite TiO₂, with Cl prolonging lifetimes, P and C accelerating recombination, and higher electronegativity and larger atomic mass generally favoring longer lifetimes.

This article is part of the themed collection: 2026 Emerging Investigator Collection

Chemical Communications

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

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

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