理论研究Ge-栅介质界面的结构、性质和反应

项目名称： 理论研究Ge-栅介质界面的结构、性质和反应

项目编号： No.21273172

项目类型： 面上项目

立项/批准年度： 2013

项目学科： 数理科学和化学

项目作者： 范晓丽

作者单位： 西北工业大学

项目金额： 78万元

中文摘要： 衬底(Ge,Si)和栅介质(GeO2,SiO2)之间的界面形态是相关电子器件最重要的特性之一。由于Ge在未来电子器件中有着不可替代的地位，Ge基电子体系的界面问题成为当前该领域研究的热点和难点。本项目以密度泛函方法为主,系统研究由不同GeO2晶相和界面成键方式形成的系列Ge-GeO2界面，通过详细考察界面形态，尤其是界面缺陷引入的能级和载流子陷阱以及栅漏电流，讨论界面结构如何影响Ge基电子体系性质，并在此基础上研究界面的钝化机理；同时研究发生在近界面层的氧化、迁移、扩散和结构重组等反应过程，确定影响界面形态的关键反应和结构。基于高介电常数(K)材料在电子器件中的特殊作用，本项目将把对Ge-GeO2体系的研究扩展到Ge-高K介质体系。以上研究工作的开展对于从原子层次上把握影响Ge基电子器件性能的微观机理具有重要的科学意义，同时为Ge基电子器件的研制和开发提供可靠的理论依据和设计思路。

中文关键词： 半导体-氧化物界面；电子结构；界面缺陷；钝化；密度泛函理论

英文摘要： The morphology of the interface between the substrate （Ge, Si） and the gate oxide (GeO2,SiO2) is one of the most important characteristics of microelectronic devices. As one of the most promising materials for future microelectronic devices, Ge materials suffer very complicated interfacial problems, which become the major barrier and the key topic in this field. Using density functional theory methods, we propose to study various Ge-GeO2 interfaces based on GeO2 crystal phase and bonding model at the interface. Through the investigation of Ge-GeO2 interfacial morphology, particular the interfacial defects levels and charge carrier traps, as well as the gate leakage current, the limitation of interfacial morphology on the performance of Ge microelectronic devices will be elucidated. On this basis, the passivation of interfacial suboxide Ge atoms will be examined. Additional, we are going to investigate the reactions occurring between interfacial layers, including oxidations of the substrate, diffusions, migrations, and reorganizations of defecs. As such, the key processes and configurations controlling the interfacial morphology can be identified. Moreover, due to unique features (use of high-K material allows increased gate capacitance without the associated leakage effects) of the high K material in microelectr

英文关键词： semiconductor-oxides interface；electronic structure；defect；passivation；density functional theory