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It is widely accepted that the properties of most semiconductor nanocrystalscan be tuned by their core size, shape and material. In covalent semiconductornanocrystal materials, such as silicon, germanium or carbon, certain degree oftunability of the properties can be also achieved by the surface ligands. Inparticular, covalently bonded ligand species on the surface of such ananocrystal (i) contribute to the density of states of the core via orbitaldelocalization; (ii) might introduce strain via ligand-to-ligand sterichindrance and (iii) will cause charge transfer from/to the core. In this workwe study all these effects on silicon nanocrystals (SiNCs). We analyzegeometrically optimized ~ 2 nm SiNCs with electronegative organic ligands usingdensity functional theory (DFT) simulations. We show that the radiative rate isenhanced by electronegative alkyl and fluorocarbon with respect to what isexpected from quantum confinement effect, while bandgap remains unchanged.Also, we show that tensile strain caused by the ligand steric hindrance isdetrimental to the rate enhancement, contrary to the positive effects of themore homogeneous tensile strain induced in pressure cell.

Computational study of radiative rate in silicon nanocrystals: Role of electronegative ligands and tensile strain