Theoretical investigations of surface modifications and doping of semiconductor nanowire structures

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The aim of this project is to investigate the structural, electronic and optical properties of semiconductor nanowires via surface modification and doping by using first principles density-functional theory (DFT), many body approaches (GW and Bethe-Salpether equations) and the self-consistent charge density-functional based tight-binding method (SCC-DFTB). One possible strategy for surface modification involves attachment of functional groups to the nanowire surfaces. Furthermore, the electronic and optical properties of such nanowires will be modified by doping with rare-earth elements. By controlling the semiconductor-organic interface and doping profile at atomistic scale we will identify how semiconductor nanowires can be functionalized in an optimal manner for applications in optoelectronics. Theoretical insight will guide routes for synthesis thus minimizing costs for fabrication and manufacturing. Our calculated properties for the investigated nanowires will be closely correlated to experimental investigations carried out by our collaborators within FOR.