Abstract
We discuss the mechanism of atomic displacements of defects induced by electronic excitation in semiconductors based upon ab initio quantum-molecular-dynamics simulations and a pseudo Jahn-Teller interaction. Electronic structures and dynamics of dangling bond in amorphous silicon (a-Si), hydrogenated amorphous silicon (a-Si:H), and also crystalline silicon (c-Si) are investigated based upon ab initio quantum-molecular-dynamics simulations. We find the bistable dangling-bonds with negative effective-U nature at normal sp3- configuration and positive effective-U nature at flipped pz-configuration with a large lattice- relaxation (~1.5A). It is proposed that the conversion from the negative effective-U dangling- bong (sp3) to positive effective-U dangling-bond (pz) induced by electronic excitation is the origin of light-induced defect-formation in a-Si:H (Staebler-Wronski effects).
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Katayama-Yoshida, H., Orita, N. (1997). ab initio Electronic Structure Calculation of Atomic Displacement of Defects in Semiconductors Induced by Electronic Excitation. In: Nasu, K. (eds) Relaxations of Excited States and Photo-Induced Structural Phase Transitions. Springer Series in Solid-State Sciences, vol 124. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-60702-8_23
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DOI: https://doi.org/10.1007/978-3-642-60702-8_23
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