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Silicon nanocrystals and nanowires have been extensively studied because of their novel properties and their applications in electronic, optoelectronic, photovoltaic, thermoelectric and biological devices. Here we discuss results from ab initio calculations for undoped and doped Si nanocrystals and nanowires, showing how theory can aid and improve comprehension of the structural, electronic and optical properties of these systems.

Graphical abstract: Ab initio studies of the optoelectronic structure of undoped and doped silicon nanocrystals and nanowires: the role of size, passivation, symmetry and phase

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