Theoretical investigations of surface modifications and doping of semiconductor nanowire structures

本项目的目的是通过第一性原理密度泛函理论（DFT）、多体方法（GW和Bethe-Salpether方程）和基于自洽电荷密度泛函的紧束缚方法（SCC-DFTB）来研究半导体纳米线通过表面修饰和掺杂的结构、电子和光学性质。一种可能的表面改性策略涉及将官能团附着到纳米线表面。此外，这种纳米线的电子和光学性质将通过掺杂稀土元素来改变。通过在原子尺度上控制半导体-有机界面和掺杂分布，我们将确定半导体纳米线如何以最佳方式在光电子学中应用。理论洞察力将指导合成路线，从而最大限度地降低制造和制造成本。我们所研究的纳米线的计算特性将与我们的合作者在FOR内进行的实验研究密切相关。

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.