From Atom to Device: Multi-scaled Simulations on Molecular-based Electronic Devices

21世纪的生活依赖于晶体管，因为它们是汽车、医疗、工业和消费市场以及数据处理和电信部门的基础。自发明以来，晶体管在尺寸上经历了逐步缩小，以实现更快、更小的电子设备。然而，将晶体管的尺寸缩小到几十纳米以下是目前该行业面临的主要挑战。为了继续其规模，需要新的材料和设备架构。建模和模拟是评估这些新材料特性和各种器件几何形状的最具成本效益和最短开发时间、设计时间和创新时间的方法。潜在的影响是更快、更小的器件，这些器件的功耗将比当前的器件低得多，这将减少二氧化碳的排放。目的和目标：本项目的主要目标是进行模拟并开发一个多物理计算框架，用于评估新材料和器件架构，以创造下一代晶体管和电子器件。在项目期间，这位博士生的目标是在特定类型的分子的电子结构和它们的电子传输特性之间建立联系。该项目还将努力回答不同类型的分子在外加偏压下会如何表现的问题，它将探索基于分子的设备的可变性和可靠性问题，并最终提供设计解决方案和建议，以改进现有的技术和制造工艺。最终目的是模拟真实的基于分子的电子器件，从单个原子开始一直到器件级别。研究方法的新颖性：我们将结合第一原理方法如密度泛函理论(DFT)与更多介观方法如蒙特卡罗(MC)和漂移扩散(DD)方法的独特方法的研究方法的新颖性。此外，我们将根据DD、MC和DFT方法获得的模拟结果建立紧凑的模型。与研究委员会的战略和研究领域保持一致：本博士项目的工作与ICT EPSRC职权范围内的至少两个战略研究领域密切相关，如微电子设备技术和软件工程。它也非常符合EPSRC的战略计划和UofG量子增强成像研究-量子(EPSRC EP/M01326X/1)的量子技术中心。

Life in the 21st century relies on transistors as they are fundamental for the automotive, medical, industrial and consumer markets as well as for the data processing and telecommunication sectors. Since its creation the transistor has undergone progressive shrinking in size to facilitate faster and smaller electronic devices. However, reducing the transistor's size bellow tens of nanometres is currently the main challenge for the industry. In order to continue its scaling new materials and device architectures are required. Modelling and simulations are the most cost effective and shortest time-to-develop, time-to-design and time-to-innovation approach to evaluate these novel material properties and various devices' geometries. The potential impact is faster and smaller devices which will have significantly lower power consumption than the current one and this will reduce the CO2 emission.Aims and objectives:The main goal of this project is to perform simulations and develop a multi-physics computational framework for evaluation of novel materials and device architecture in order to create the next generation transistor and electronic devices. During the project's span the Ph.D. student will aim to establish a link between electronic structure of a specific type of molecules and their electron transport properties. The project will also endeavour to answer the question of how different types of molecules would behave under applied bias and it will explore the variability and reliability issues in molecular-based devices and eventually provide design solutions and recommendations to improve the existing technology and fabrication process. The ultimate aim is to perform simulations of realistic molecular-based electronic devices, starting from single atoms and going all the way up to the device level.Novelty of the research methodology:The novelty of the research methodology in our unique approach where we will combine first-principle methods such as Density Functional Theory (DFT) with more mesoscopic approaches such as Monte-Carlo (MC) and Drift-Diffusion (DD) methods. Moreover, we will build compact models based on the simulation results obtained from DD, MC and DFT methods.Alignment to Research Council's strategies and research areas:The work in this PhD project is closely related to at least two strategic research areas in the ICT EPSRC remit, such as microelectronic device technology and software engineering. It also fits well with the EPSRC strategic plans and the Quantum Technology Hub in Quantum Enhanced Imaging Research - QUANTIC (EPSRC EP/M01326X/1) based at UofG.