NER: Modeling Quantum-coherent Electronic Excitations in Functionalized Semiconductor Nanostructures

NER：模拟功能化半导体纳米结构中的量子相干电子激发

• 批准号: 0404191
• 负责人: Victor Batista
• 金额: $ 10万
• 依托单位: Yale University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2004
• 资助国家: 美国
• 起止时间: 2004-07-01 至 2006-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0404191&HistoricalAwards=false
• 关键词: NER; Modeling; Quantum; coherent; Electronic

The objective of this research is the continued development of methods to describe quantum dynamics in extended semiconductor nanostructures, and the application of these methods to explore a variety of quantum dynamical phenomena associated with the behavior of electronic excitations in nanoscale structures. These objective includes exploring the feasibility of creating and manipulating coherent electronic excitations in disordered arrangements of organic molecules anchored to TiO2 nanostructures, with emphasis on studies of quantum entanglement, decoherence and schemes for conditional quantum dynamics. The approach is a combination of large-scale ab-initio molecular dynamics simulations with quantum dynamics simulations of electronic relaxation based on model Hamiltonians gained from a tight binding approach.The study of quantum dynamics in semiconductor nanostructures is important for a huge variety of systems and remains an open problem. The emphasis of the research program is on modeling quantum dynamics of electronic excitations in organic molecules functionalizing TiO2 nanostructures. However, the resulting theoretical advances will have a much wider applicability, including many other functionalized nanostructures with common electronic excitations. The implications of the proposed studies will likely extend beyond an understanding of the model systems investigated to problems that range from the design of efficient solar energy conversion cells to the problem of photocatalytic decomposition of pollutants (e.g., organic material) in soil with significant TiO2 content. In addition, the program will naturally broaden the participation of underrepresented minorities in the sciences and benefit the educational infrastructure at Yale by creating a multi-disciplinary frontier research opportunity for students from various academic departments.

本研究的目的是继续发展的方法来描述量子动力学在扩展的半导体纳米结构，并应用这些方法来探索各种量子动力学现象与纳米结构中的电子激发的行为。这些目标包括探索在锚定到TiO 2纳米结构的有机分子的无序排列中产生和操纵相干电子激发的可行性，重点是量子纠缠，退相干和条件量子动力学方案的研究。该方法结合了大规模从头算分子动力学模拟和基于紧束缚方法得到的模型哈密顿量的电子弛豫量子动力学模拟，半导体纳米结构中的量子动力学研究对于各种各样的系统都很重要，并且仍然是一个开放的问题。该研究计划的重点是模拟有机分子功能化TiO 2纳米结构中的电子激发的量子动力学。然而，由此产生的理论进展将有更广泛的适用性，包括许多其他功能化的纳米结构与共同的电子激发。所提出的研究的影响可能会超出对所研究的模型系统的理解，扩展到从高效太阳能转换电池的设计到污染物的光催化分解问题（例如，有机物），具有显著的TiO2含量。此外，该计划将自然扩大代表性不足的少数民族在科学领域的参与，并通过为来自各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。