High-throughput First-principle Simulations of Charge Transport in Organic Semiconductors

Description

The project focuses on first-principle methods such as Quantum Monte-Carlo and numerical diagonalisation for accurate simulations of quantum dynamics in molecular organic semiconductors. The methods will be used for materials exploration based on large data sets of quasi-2D molecular organic semiconductors (rubrene, pentacene, and >4000 other materials) as well as other materials such as perovskites. Molecular semiconductors are promising candidates for large-area electronic devices (solar panels, lighting) and spintronics, and feature an unusual charge transport mechanism that is driven by dynamical phonon disorder.

The first goal of the project is to make the simulations as realistic as possible based on the joint work [1] by both supervisors, in particular, by incorporating realistic phonon spectra, anharmonicity, and extrinsic disorder. We will also study spin dynamics and high-doping effects for spintronics and transistor applications. The second goal is to automatically search for high-mobility, technologically promising compounds within databases of organic molecular crystals, for example, the Cambridge Structural Database. The third goal is to combine numerics and theory to advance understanding of charge transport by dynamical phonon disorder in organic semiconductors and perovskites.

This project will be supervised by Dr Pavel Buividovich (Dept. Mathematics) and  Prof. Alessandro Troisi (Dept. Chemistry) and informal enquires about the project can be directed to Pavel.Buividovich@liverpool.ac.uk.

The global need for researchers with capabilities in materials chemistry, digital intelligence and automation is intensifying because of the growing challenge posed by Net Zero and the need for high-performance materials across multiple sectors. The disruptive nature of recent advances in artificial intelligence (AI), robotics, and emerging quantum computing offers timely and exciting opportunities for PhD graduates with these skills to make a transformative impact on both R&D and society more broadly.

The University of Liverpool EPSRC Centre for Doctoral Training in Digital and Automated Materials Chemistry is therefore offering multiple studentships for students from backgrounds spanning the physical and computer sciences to start in October 2025. These students will develop core expertise in robotic, digital, chemical and physical thinking, which they will apply in their domain-specific research in materials design, discovery and processing. By working with each other and benefiting from a tailored training programme they will become both leaders and fully participating team players, aware of the best practices in inclusive and diverse R&D environments.

This training is based on our decade-long development of shared language and student supervision between the physical, engineering and computer sciences, and takes place in the Materials Innovation Factory (MIF), the largest industry-academia colocation in UK physical science. The training content has been co-developed with 35 industrial partners and is designed to generate flexible, employable, enterprising researchers who can communicate across domains.

Applicant Eligibility

Candidates will have, or be due to obtain, a Master’s Degree or equivalent related to Physical Science, Engineering or Computational Science. Exceptional candidates with a First Class Bachelor’s Degree in an appropriate field will also be considered.

Application Process

Applicants are advised to apply as soon as possible no later than 17^th February 2025. The CDT will hold two rounds of applications assessment:

• Assessment Round 1: for all applications received between 11^th December 2024 – 15^th January 2025.
• Assessment Round 2: for all applications received between 16^th January 2025 – 17^th February 2025

Applicants who wish to be considered in Assessment Round 1 must apply by 15^th January 2025. Projects will be closed when suitable candidate has been identified (this could be before the 17th February 2025 deadline).

Please review our guide on How to apply for a PhD | Postgraduate research | University of Liverpool carefully and complete the online postgraduate research application form to apply for this PhD project in Mathematics.

We strongly encourage candidates to get in touch with the supervisory team to get a better idea of the project.

We want all our Staff and Students to feel that Liverpool is an inclusive and welcoming environment that actively celebrates and encourages diversity. We are committed to working with students to make all reasonable project adaptations including supporting those with caring responsibilities, disabilities or other personal circumstances. For example, if you have a disability you may be entitled to a Disabled Students Allowance on top of your studentship to help cover the costs of any additional support that a person studying for a doctorate might need as a result.

For Student Experience Use: Please ensure you include the project title and reference number MPPR0005 for example when applying.