Theoretical investigations of surface modifications and doping of semiconductor nanowire structures

半导体纳米线结构表面修饰和掺杂的理论研究

• 批准号: 213674385
• 负责人: Professor Dr. Thomas Frauenheim
• 金额: --
• 依托单位: Profesur für Computational Materials Science
• 依托单位国家: 德国
• 项目类别: Research Units
• 财政年份: 2012
• 资助国家: 德国
• 起止时间: 2011-12-31 至 2015-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/213674385?language=en
• 关键词: Theoretical; investigations; surface; modifications; doping

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.