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• W4310141808 abstract "The transition between delocalized and localized electronic configurations is a characteristic property of all small-polaron systems. In this study, we explore a doping approach by which the coexistence between delocalized and localized electronic states may be precisely tuned within extrinsic polaron systems. Through comprehensive ab initio calculations employing hybrid functionals, for which Ti-doped ${mathrm{SnO}}_{2}$ is selected as a model system, it is demonstrated how strain and alloying can be utilized to achieve a high degree of control over the activation energetics separating localized and delocalized electronic states. By means of a phenomenological tight-binding analysis of our ab initio results, it is shown that two physical parameters play a dominant role in the associated transition physics: (1) the dopant electronic offset ${mathrm{ensuremath{Delta}}}_{a}$, and (2) the dopant bandwidth $W$. Overall, this study presents an exciting route toward tailoring the coexistence between delocalized and localized states with a potentially much greater degree of control than is currently possible in intrinsic materials." @default.
• W4310141808 created "2022-11-30" @default.
• W4310141808 creator A5022146491 @default.
• W4310141808 creator A5044240193 @default.
• W4310141808 date "2022-11-28" @default.
• W4310141808 modified "2023-10-18" @default.
• W4310141808 title "Engineering coexistence between free and trapped carriers via extrinsic polarons" @default.
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• W4310141808 doi "https://doi.org/10.1103/physrevmaterials.6.114602" @default.
• W4310141808 hasPublicationYear "2022" @default.
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