Electrical degradation in high-k dielectrics based devices: A computational study

摘要提案号：0700172提案题目：基于高介电常数器件的电退化：一项计算研究名称：Ramprasad， ramamurth机构：University of connecticut本研究的目的是获得对含有（HfO2）x(SiO2)y等高介电常数（high-k）材料的下一代微电子器件的物理退化的基本理解，从而获得电性能。该方法基于密度泛函理论和动力学蒙特卡罗模拟的多尺度计算策略。Pt-(HfO2)x(SiO2)y-Si栅极堆原子级物理结构的温度和电场辅助变化以及靠近界面的点缺陷的动力学将与缺陷状态和跨界面的能带边缘位置等电学性质相关。将明确考虑相干和无序（HfO2）x(SiO2)y- si和（HfO2）x(SiO2)y- pt界面，以及不同成分（x &amp； y值）的晶体和非晶态（HfO2）x(SiO2)y。智力价值：这项研究解决了一个重要的技术问题，而且是及时的。要考虑的各种接口，缺陷和组成将为下一代微电子器件的计算指导设计和优化提供必要的全面理解。与工业界实验人员的紧密合作将有助于计算的验证和技术转让。更广泛的影响：PI的工业经验将通过与工业的互动拓宽学生在学术环境之外的接触，从而增强学生的工程教育。PI将继续完善和教授计算材料与设备科学课程，这一课程填补了康涅狄格大学工程、物理和化学系目前课程的空白。将与本地公共图书馆和高中合作，促进外展活动，以提高公众对纳米技术的认识。

ABSTRACTProposal Number: 0700172Proposal Title: Electrical degradation in high-k dielectrics based devices: A computational studyPI Name: Ramprasad, RamamurthyPI Institution: University of ConnecticutThe objective of this research is to obtain a fundamental understanding of the degradation of the physical, and consequently, the electrical properties of next-generation microelectronic devices containing high dielectric constant (high-k) materials such as (HfO2)x(SiO2)y. The approach is based on a multi-scale computational strategy involving density functional theory and kinetic Monte Carlo simulations. Temperature and electric field-assisted changes in the atomic-level physical structure of Pt-(HfO2)x(SiO2)y-Si gate-stacks and the dynamics of point defects close to interfaces will be correlated to electrical properties such as defect states and band edge positions across interfaces. Coherent and disordered (HfO2)x(SiO2)y-Si and (HfO2)x(SiO2)y-Pt interfaces, and crystalline and amorphous (HfO2)x(SiO2)y with different compositions (x & y values) will be explicitly considered. Intellectual Merit: This research addresses a technologically important problem, and is timely. The variety of interfaces, defects and compositions to be considered will provide a comprehensive understanding necessary for a computation-guided design and optimization of next-generation microelectronic devices. Strong collaborations with experimentalists in industry will assist with the validation of the computations, and technology transfer. Broader Impact: The industrial experience of the PI will enhance the engineering education of students by broadening student exposure beyond the academic environment through interactions with industry. The PI will continue to refine and teach a Computational Materials & Device Science course, which is filling a gap in the current curricula of the Engineering, Physics and Chemistry departments at UConn. Outreach activities will be fostered in collaboration with local public libraries and high schools to increase public awareness in Nanotechnology.