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ERI: Theory and Simulation of Photoexcitation Dynamics in 2-Dimensional Materials for Solar Energy Harvesting

ERI：用于太阳能收集的二维材料光激发动力学的理论与模拟

基本信息

批准号：
2138728
负责人：
Dhara Trivedi
金额：
$ 20万
依托单位：
Clarkson University
依托单位国家：
美国
项目类别：
Standard Grant
财政年份：
2022
资助国家：
美国
起止时间：
2022-07-01 至 2025-06-30
项目状态：
未结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=2138728&HistoricalAwards=false
关键词：
ERI Theory Simulation Photoexcitation Dynamics

项目摘要

This award is funded in whole or in part under the American Rescue Plan Act of 2021 (Public Law 117-2).Meeting the increasing energy demands of the world’s growing population in environmentally sustainable ways is among the most important scientific challenges facing society today. One such approach is to tap into the energy from sunlight; however, current materials used to capture solar energy are costly to manufacture and relatively inefficient. To contribute to efficient harvesting of solar light for energy conversion processes, this project is designed to determine how specific properties of two types of 2-dimensional materials enable absorption of solar energy. State-of-the-art computational approaches are used to model these energy conversion processes at the level of atoms and their electrons. The project integrates the knowledge of material science, engineering, and computational physical chemistry. The results of this research will improve our understanding of materials currently under experimental investigation for use of solar energy harvesting devices and provide insights to improve their efficiency. Dr. Trivedi’s research program is integrated with an educational component to inspire undergraduate and graduate students to pursue careers in science, technology, and engineering.Two dimensional nanoporous materials displays a rich array of photophysical properties that govern excitation dynamics within the material resulting in efficient charge and energy generation and transport. However, fundamental questions have emerged from recent experiments regarding the influence of interface, defects, and dopants on the charge and energy dynamics of planar nanoporous materials and their power conversion efficiencies used in solar energy harvesting devices. Specifically, how exciton quenching and undesired charge trapping contribute to these events is uncertain. This project will investigate nonequilibrium processes involved in exciton generation and transport, and in charge separation following photoexcitation in two specific types of nanostructures: (i) Cu3HHTT2 MOF as a representative of a family of 2D - conjugated MOFs with honeycomb-like sheet structures and (ii) monolayer of tri-s-triazine-based graphitic carbon nitride. Using a combination of mixed quantum-classical approaches and nonadiabatic molecular dynamics this computational research will provide a detailed, atomistic level description of the photoexcitation dynamics. The investigation of influence of dimensionality, interfaces, defects, and dopants on the material’s light harvesting performance will be understood by pursuing two objectives, to (i) elucidate the influence of interface on charge and energy transfer using electronic structure theory and (ii) investigate nonequilibrium phenomena involved in exciton generation and transport followed by charge separation at the interface. Computational determination of the charge and energy dynamics within and at interfaces of these planar nanoscale materials will provide essential insights for their optimal use in devices for solar energy harvesting, sensing, imaging and other advanced technologies.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

该奖项全部或部分由2021年美国救援计划法案（公法117-2）资助。以环境可持续的方式满足世界人口不断增长的能源需求是当今社会面临的最重要的科学挑战之一。其中一种方法是利用太阳能;然而，目前用于捕获太阳能的材料制造成本高，效率相对较低。为了有助于有效地收集太阳光用于能量转换过程，该项目旨在确定两种类型的二维材料的特定属性如何吸收太阳能。国家的最先进的计算方法被用来模拟这些能量转换过程的原子和它们的电子的水平。该项目整合了材料科学，工程和计算物理化学的知识。这项研究的结果将提高我们对目前用于太阳能收集设备的实验研究材料的理解，并为提高其效率提供见解。Trivedi博士的研究计划与教育部分相结合，以激励本科生和研究生追求科学，技术和工程的职业生涯。二维纳米多孔材料显示出丰富的物理特性，这些特性控制材料内的激发动力学，从而产生有效的电荷和能量产生和传输。然而，从最近的实验中出现了一些基本问题，这些实验涉及界面、缺陷和掺杂剂对平面纳米多孔材料的电荷和能量动力学的影响以及它们在太阳能收集装置中使用的功率转换效率。具体来说，激子淬灭和不希望的电荷捕获如何促成这些事件是不确定的。该项目将研究激子产生和传输中涉及的非平衡过程，以及两种特定类型的纳米结构中光激发后的电荷分离：（i）Cu 3 HHTT 2 MOF作为具有蜂窝状片状结构的二维共轭MOF家族的代表和（ii）单层三-s-三嗪基石墨碳氮化物。使用混合量子经典方法和非绝热分子动力学的组合，计算研究将提供一个详细的，原子级的光激发动力学描述。将通过追求两个目标来理解维度、界面、缺陷和掺杂剂对材料的光捕获性能的影响的研究，以（i）使用电子结构理论阐明界面对电荷和能量转移的影响，以及（ii）研究涉及激子产生和传输的非平衡现象，然后在界面处进行电荷分离。通过计算确定这些平面纳米材料的界面内和界面处的电荷和能量动力学，将为它们在太阳能收集、传感、成像和其他先进技术设备中的最佳使用提供重要的见解。该奖项反映了NSF的法定使命，并被认为值得通过使用基金会的知识价值和更广泛的影响审查标准进行评估来支持。