Studies of Electronic Relaxation and Coherent Control in Functionalized Semiconductors

提案号：0725118提案题目：功能化半导体中的电子弛豫和相干控制研究本研究的目的是继续发展描述扩展半导体纳米结构中量子动力学的方法，并应用这些方法探索TiO2和ZnO纳米结构中与光致电子激发相关的超快量子动力学现象。该项目包括表征光致电子-空穴对弛豫途径在功能化半导体表面；激光操纵电子弛豫的光激发方法研究并将拟议的研究与少数民族学生的外展教育计划相结合。智力优势：该方法基于严格的计算方法，结合从头算DFT分子动力学和量子动力学模拟，在功能化TiO2和ZnO表面的全原子模型中进行电子弛缓。广泛影响：由此产生的理论发展将影响半导体纳米结构中的量子动力学研究，在分子电子学，光光器件，成像和存储单元以及基于半导体材料的光催化，电化学和人工光合作用中的广泛应用。拟议中的拓展教育项目自然地扩大了代表性不足的少数民族在物理科学领域的参与，通过为来自不同学术部门的学生创造多学科前沿研究机会，使耶鲁大学的教育基础设施受益，并创建了一个快速交流和分发研究成果、软件开发和教学材料的网络平台界面。

Proposal Number: 0725118Proposal Title: Studies of Electronic Relaxation and Coherent Control in Functionalized SemiconductorsPI Name: Batista, Victor S. PI Institution: Yale UniversityThe objective of this research is the continued development of methods to describequantum dynamics in extended semiconductor nanostructures, and the application ofthese methods to explore ultrafast quantum dynamical phenomena associated withphotoinduced electronic excitations in TiO2 and ZnO nanostructures. The projectincludes the characterization of photoinduced electron-hole pair relaxation pathways infunctionalized semiconductor surfaces; the investigation of photoexcitation methods forlaser manipulation of electronic relaxation; and the integration of the proposed researchwith an outreach educational program for minority students.Intellectual Merit: The approach is based on rigorous computational approachescombining ab initio DFT molecular dynamics and quantum dynamics simulations ofelectronic relaxation in fully atomistic models of functionalized TiO2 and ZnO surfaces.Broad Impact: The resulting theoretical developments will impact studies of quantumdynamics in semiconductor nanostructures in a wide range of applications in molecularelectronics, photooptic devices, imaging and memory units as well as in photocatalysis,electrochemistry and artificial photosynthesis based on semiconductor materials withcommon photoinduced electronic excitations. The proposed outreach educationalprogram naturally broadens the participation of underrepresentative minorities in thephysical sciences, benefits the educational infrastructure at Yale by creating amultidisciplinary frontier research opportunity for students from various academicdepartments, and creates a cyber-platform interface for the rapid exchange anddistribution of research findings, software developments and pedagogical materials.