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  High-throughput first-principle simulations of charge transport in organic semiconductors


   Department of Mathematical Sciences

  ,  Sunday, June 30, 2024  Funded PhD Project (Students Worldwide)

About the Project

This project focuses on application of first-principle, fully quantum simulation methods such as Hybrid Monte-Carlo to study charge transport in a vast class of quasi-2D molecular organic semiconductors (rubrene, pentacene, and >4000 other materials). The goal is to make the simulations as realistic as possible based on our seminal work [1], and to use realistic simulations to automatically search for high-mobility, technologically promising compounds within digital structural databases of organic molecular crystals. Molecular semiconductors are promising candidates for large-area electronic devices (solar panels, lighting). They feature an unusual charge transport mechanism that is driven by dynamical disorder, and that is of general theoretical interest. The project is cross-disciplinary in nature and has many intersections with Lattice Quantum Chromodynamics simulations in high-energy physics.

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 is therefore offering multiple studentships for students from backgrounds spanning the physical and computer sciences to start in October 2024. 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. Applicants are advised to apply as soon as possible with applications considered when received and no later than 30/06/2024.

Please apply by completing the online postgraduate research application form:

How to apply for a PhD programme

Please ensure you include the project title and reference number MPPR0004 when applying.

We want all of 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.


Chemistry (6) Computer Science (8) Engineering (12)

Funding Notes

The EPSRC funded Studentship will cover full tuition fees of £4,786 per year and pay a maintenance grant for 4 years, starting at the UKRI minimum of £19,237 pa. for 2024-2025. The Studentship also comes with access to additional funding in the form of a research training support grant which is available to fund conference attendance, fieldwork, internships etc.
EPSRC Studentships are available to any prospective student wishing to apply including international students. Up to 30% of our cohort can comprise of international students and they will not be charged the fee difference between UK and international rate.

References

ArXiv:2312.14914

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