Original paper
Dynamics of Photoexcited Small Polarons in Transition-Metal Oxides
Volume: 12, Issue: 9, Pages: 2191 - 2198
Published: Feb 25, 2021
Abstract
The dynamics of photoexcited polarons in transition-metal oxides (TMOs), including their formation, migration, and quenching, plays an important role in photocatalysis and photovoltaics. Taking rutile TiO2 as a prototypical system, we use ab initio nonadiabatic molecular dynamics simulation to investigate the dynamics of small polarons induced by photoexcitation at different temperatures. The photoexcited electron is trapped by the distortion of...
Paper Details
Title
Dynamics of Photoexcited Small Polarons in Transition-Metal Oxides
Published Date
Feb 25, 2021
Volume
12
Issue
9
Pages
2191 - 2198
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