Multi-scale modelling of Thin Film Deposition with Flowable CVD for Next-gen Semiconductors
This is a fully-funded 4-year PhD position based in the HetSys Centre for Doctoral Training at the University of Warwick.
Project outline
This project, co-funded by Merck Electronics, will use computational simulations to study how thin films form during flowable chemical vapor deposition (FCVD), a process used to build advanced semiconductor devices.
Unlike traditional CVD, FCVD creates a liquid-like layer that fills narrow trenches on substrates before solidifying into films. We will model this across multiple scales, from atoms to fluid flow, using quantum chemistry, machine learning, molecular dynamics, and fluid mechanics.
We aim to understand how chemical structure of precursors and process conditions affect film quality, helping design better materials and manufacturing methods in close collaboration with the Merck experimental team.
Supervisors
Primary: Dr Bora Karasulu (Chemistry)
Dr Ellen Luckins (Maths)
Dr Lukasz Figiel (WMG)
Project Partner: Merck Electronics
The project aims to develop a comprehensive, multi-scale computational framework to understand and predict how films form during Flowable Chemical Vapour Deposition (FCVD). Specifically, the PhD candidate will:
- Model how precursor molecules interact and react on surfaces using quantum-mechanical and molecular-dynamics methods.
- Simulate how these molecular processes influence film growth, flow, and conformality in narrow semiconductor trenches.
- Integrate nanoscale, mesoscale, and macroscale simulations to connect chemistry with reactor-level conditions.
- Provide design rules for optimising precursor chemistry and deposition processes, supporting experimental efforts to produce defect-free, high-performance semiconductor films for next-generation electronics.
- Work closely with experimental teams to validate results and improve deposition techniques.
An indicative list of project outcomes:
- Development of new multi-scale models linking atomic-level chemistry to fluid dynamics.
- Creation of machine-learned interatomic potentials (MLIPs) for surface chemistry.
- Identification of optimal process conditions for high-quality thin film deposition.
- Software tools and simulation workflows shared via public repositories.
- Publications in high-impact journals in the field and presentations at major international conferences e.g. ECS, MRS.
- Regular meetings with experimental colleagues to validate models and guide future research collaboratively.
Multi-Scale Modelling: Hands-on proficiency in nanoscale (DFT, MLIPs, Molecular Dynamics), mesoscale (Kinetic Monte Carlo, Phase-Field models), and macroscale (Computational Fluid Dynamics via asymptotic and PDE methods) methods.
Scientific Machine Learning: Develop and apply cutting-edge ML potentials to predict materials properties and reaction energetics from DFT data.
Software engineering & HPC: Create reproducible, multi-software workflows and perform large-scale simulations on UK HPC facilities.
Bridging Theory & Experiment: Validate and calibrate computational models against experimental data from Merck, linking simulations to industrial applications.
Collaboration: Work closely with Merck scientists, supervisors, and PhD peers in an interdisciplinary setting.
Communication: Effectively communicate complex concepts to diverse non-specialist audiences at regular team meetings.
Dissemination: Publish high-impact papers and present at major conferences.
These skills position you for careers in AI research, computational materials science, national laboratories, tech industry or academic research. The HetSys training provides a foundation for these skills through dedicated courses and cohort activities.
We require at least a II(i) honours degree at BSc or an integrated masters degree (e.g. MPhys, MChem, MSci, MEng etc.) in a physical sciences, mathematics or engineering discipline. We do not accept applications from existing PhD holders.
If you are an overseas candidate please check here that you hold the equivalent grades before applying.
For postgraduate study in HetSys, the term “overseas” or “international” student refers to anyone who does not qualify for UK home fee status. This includes applicants from the European Union (EU), European Economic Area (EEA), and Switzerland, unless they hold settled or pre-settled status under the UK’s EU Settlement Scheme.
If you are a European applicant without UK residency or immigration status that qualifies you for home fees, you will be classified as an overseas student.