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Phys Rev Lett. 2005 Oct 7;95(15):156401. Epub 2005 Oct 6.

Self-trapped excitons in silicon dioxide: mechanism and properties.

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  • 1Department of Applied Physics, Yale University, New Haven, Connecticut 06520, USA.


Irradiating silica produces self-trapped excitons (STEs) that spontaneously create atomic-scale distortions on which they localize themselves. Despite enduring interest in STEs and subsequent defects in this key technological material, the trapping mechanism and geometry remain a mystery. Our ab initio study of STEs in alpha-quartz using a many-electron Green's function approach answers both questions. The STE comprises a broken O-Si bond with the hole localized on the defected oxygen and the electron on the defected silicon atom in a planar sp2 conformation. The results further explain quantitatively the measured STE spectra.

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