Theoretical Investigation of Optoelectronic Devices Based on the ZnO Material System

目标-这项工作的目标是：开发用于电子学、光电子学和纳米机械设备的设计和优化的全面的氧化锌材料系统的数值模拟模型。设计和评估技术上相关的光电子学和光电子学器件的性能，特别是发光器，其中使用氧化锌材料系统可以从根本上改变设计过程、器件结构和性能。利用该系统独特的纳米结构提供的机会来研究新的光电子学、光电子学和纳米机械器件，特别是传感器。这项工作的智能价值在于，通过为全面理解这一半导体材料系统的物理奠定了基础，并为器件设计和优化提供了最先进的数值模拟技术，从而增强了对氧化锌及其化合物的建模。使用第一性原理数值模拟对其他半导体材料和器件性能的预测也将得到显着改进。更广泛的影响&该计划的更广泛的影响可能包括改变基于氧化锌的紫外线发射器的设计和制造，使其非常高效和低成本。用于固态照明的白光发射器的效率也将显著提高。这种材料系统特有的纳米结构使设计光发射器和传感器成为可能，在同一设备中集成了机械、光学和电气功能。这些新的应用可能会对能源管理、生物工程和环境监测产生重大影响，产生重要的社会效益。

Objectives - The objectives of this effort are to:− Develop a comprehensive numerical simulation model for the ZnO material system to be used for the design and optimization of electronics, optoelectronics and nano-mechanical devices.− Design and assess the performance of technologically relevant optoelectronics and photonics devices, in particular light emitters, where the use of the ZnO material system can radically transform the design process, device structure and performance.− Exploit the opportunities provided by the nanostructures unique to this system to investigate novel optoelectronics, photonics and nano-mechanical devices, in particular, sensors.Intellectual Merit − The intellectual merit of this effort is the enhancement of the modeling of ZnO and its compounds by laying the foundation for a comprehensive understanding of the physics of this semiconductor material system and providing state of the art numerical simulation techniques for device design and optimization. The prediction of material and device properties of other semiconductors using first principles numerical simulations will also be significantly improved. Broader impact − The broader impacts of this program could include transforming the design and fabrication of ZnO based UV emitters, making them very efficient and low cost. The efficiency of white light emitters for solid state lighting would also significantly increase. The nanostructures unique to this material system could make it possible to design light emitters and sensors where mechanical, optical and electrical functions are integrated in the same device. These new applications could have a significant impact on energy management, bioengineering and environmental monitoring with important societal benefits.