PhD in Machine learning accelerated Inverse Design of Graphene Nanoribbons for Green Energy

Number of Opportunities Available

1 fully funded place

Department

Centre for Doctoral Training in the Modelling of Heterogeneous Materials (HetSys), School of Engineering 

About the project:

Machine learning accelerated Inverse Design of Graphene Nanoribbons for Green Energy

Supervisor: Dr Sara Sangtarash, University of Warwick

Thermoelectric materials convert heat into electrical energy, crucial for sustainable power and waste heat recovery. Their efficiency is measured by the figure of merit, ZT. Achieving high ZT requires a delicate balance: high electrical conductance (G) and Seebeck coefficient (S) with low thermal conductance (k).

Graphene Nanoribbons (GNRs) are promising but currently, designing high-ZT GNRs is a slow, trial-and-error process, as the inverse problem is computationally intractable.

This project uses an AI-guided inverse design loop. A goal-directed AI proposes novel GNR architectures, which a fast machine learning model rapidly evaluates, accelerating the discovery of next-generation thermoelectrics.

About HetSys: Harnessing Data, Modelling and Simulation for Real‑World Impact

HetSys (Centre for Doctoral Training in Modelling of Heterogeneous Systems) at the University of Warwick is an innovative, interdisciplinary fully funded PhD programme that brings together science, engineering, and mathematics to tackle some of the most pressing challenges of our time.

• Big Questions, Real Impact – From climate modelling and sustainable energy to advanced materials and biomedical systems, HetSys projects apply cutting‑edge computational and mathematical techniques to problems with global significance.
• Interdisciplinary Training – Students gain expertise across physics, engineering, computer science, and applied mathematics, developing versatile skills that open doors to both academia and industry.
• Collaborative Environment – Work alongside leading researchers and industry partners in a supportive, vibrant community that values curiosity, creativity, and collaboration.
• Future‑Focused Careers – HetSys graduates are equipped with highly sought‑after skills in modelling, simulation, and data science, preparing them for impactful careers in research, technology, and beyond.

If you’re excited by the idea of using advanced modelling and simulation to solve complex, real‑world problems, HetSys offers the perfect environment to push boundaries and make a difference.

Additional Funding  

Awards for UK, EU, International applicants cover full University fees, give a research training budget and a tax-free stipend to cover living costs (standard UKRI rate £20780 in 25/26 - equivalent to national living wage)

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