在基于磷烯、层状二硫化钼等二维材料的半导体器件中，良好的电极接触对于获得大的开态电流、强的光响应以及高频率运行等都非常关键。然而，磷烯、层状二硫化钼等与体材料的金属电极的接触并不理想（一般为接触电阻很高的肖特基型接触），是限制器件性能的重要因素。为了提高器件性能，有必要对二维材料-金属这一界面进行优化。本项目将利用密度泛函理论计算和量子输运模拟方法，先分析比较采用二维金属材料做电极、插层以及相操控等优化磷烯、层状二硫化钼的电极接触的方法，再探索将这些优化方法引入到基于二维材料的低功耗器件—隧穿场效应管上的可行性。本项目关于二维材料的电极接触优化和隧穿场效应管的研究，将为未来高表现和低功耗电子器件设计与制备提供参考。

The creation of good electrical contacts to two dimensional materials in devices is of key importance to obtain high drain current, strong photo-response and reliable high frequency operations. However, the electrical contacts to phosphorene and layered molybdenum disulfide are mostly of Schottky type, non-ideal for high-performance devices. Therefore, it is necessary to optimize the metal contact of phosphorene and layered molybdenum disulfide. By density functional theory (DFT) and quantum transport calculations, we will analyze the approaches to optimize the electrical contact, including using two dimensional metals, insertion, and seamless connection. Then we introduce these approaches to the low-power application – tunneling field effect transistors. We expect greatly improved performance of phosphorene and layered molybdenum disulfide transistors after electrical contact optimization. This study will provide a theoretical reference for the design and fabrication of future high-performance and low-power electronic applications based on two dimensional materials.