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

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.