Detailed control over the shape and surface termination of silicon nanoparticles can lead to improved control over the optical and electronic properties relevant to photovoltaic applications. We present work towards building a detailed predictive model of silicon nanoparticle properties which uses ab-initio thermodynamics to link formation conditions (temperature, pressure, chemical environment) to nanoparticle structure (shape and surface termination) and thence to calculable electronic and optical properties, to gain a predictive link from chemical formation conditions to optical properties. We discuss morphological models of freestanding hydrogen- and halogen-terminated silicon nanoparticles, as well as progress towards understanding the dependence of the optical properties of nanostructured silicon upon shape and surface termination. 

Ab-initio thermodynamics of silicon nanoparticles: From formation conditions to optical properties

247th National Meeting (2014)

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