Doctoral researcher (PhD student) in area-selective atomic layer deposition (AS-ALD) simulations

Job Description

The Department of Chemistry and Materials Science (CMAT) is looking for a Doctoral researcher (PhD student) in area-selective atomic layer deposition (AS-ALD) simulations

Are you interested in discovering and understanding chemical reactivity on surfaces, with direct industrial and societal relevance? Do you enjoy research, and does the prospect of using simulations and theory to inform and guide experiments motivate you? We are now seeking a doctoral researcher possessing a curious and self-driven mindset to develop and apply new simulation protocols to push towards realistic and dynamic modeling of AS-ALD processes. Recently, we have made significant progress in this direction by merging machine learning interatomic potentials (MLIPs) trained on density functional theory (DFT) data, and enhanced sampling techniques to reach the necessary time and size scales, enabling realistic thin-film growth simulations with near-quantum accuracy at a fraction of the computational cost. The tools developed in this position have the potential to have an tangible impact on the development of improved AS-ALD processes for semiconductor manufacturing.

Your role and goals

The main focus of your research will be to unravel the mechanisms that provide selectivity in AS-ALD, as well as the factors leading to degradation and loss of selectivity. To achieve this, it is critical to establish a reliable methodology for training and validating of underlying MLIPs, including testing these against the reference method (DFT) for properties such as adsorption, diffusion and reaction energies. Furthermore, we aim to answer the following questions:

• How can various small-molecule inhibitors in combination with different non-growth and growth areas be exploited in the design of new AS-ALD processes?
• How do the surfaces and deposited thin-films evolve during typical ALD operating conditions?
• What are the main mechanisms behind area selectivity in superlattice-based AS-ALD (SAS-ALD)?
• Are there any non-established ways to induce area-selectivity?

The goal is for you to become an expert in ALD simulations, large-scale reaction modelling and enhanced sampling methods. This implies that you will command both gas-phase and interfacial dynamics, and the skills you acquire are therefore highly transferable and applicable to related fields such as heterogeneous catalysis, as well as material and surface sciences in general. You will have the opportunity to share your results with and learn from an interational research community at conferences and during mobility.

Your network and team

The CMAT Department offers a multi-disciplinary working environment, focused on micro-, nano-, and atomic scale engineering of compounds and materials. You will work in the Academy Research Fellowship project "SAMPALE: Towards realistic atomic layer deposition reaction models aided by enhanced sampling and machine learning" of Dr. Joakim Jestilä, who will be your doctoral advisor and the principal investigator (PI). You will be part of the Inorganic Materials Modelling group (led by Prof. Antti Karttunen). On the experimental side, the team is working closely with the Inorganic Materials Chemistry (headed by Prof. Maarit Karppinen) and the Atomically Controlled Materials Engineering (ACME) groups (headed by Prof. Ville Miikkulainen), both housing leading ALD-expertise, offering ample opportunities for collaboration and experimental testing of promising results in-house.

Your experience and ambitions

We encourage you to apply if you have:

• A Master's degree in Chemistry, (Chemical) Physics, or a related field
• Experience with reaction modelling (minimum energy pathways, transition states, reaction kinetics), especially for reactions on surfaces
• Hands-on experience with high-performance computing (HPC) environments, coding/scripting (Python, Bash), and version control (Git)
• Strong command of written and spoken English
• Finnish or Scandinavian language (SWE, NO, DK) proficiency is considered an advantage

Furthermore, it is considered highly advantageous if you have experience in any of the following: ALD, training and fine-tuning of MLIPs, foundation models, enhanced sampling techniques such as metadynamics, and/or molecular dynamics.

Applicants must fulfill the eligibility and admission criteria for Aalto's Doctoral Programme in Chemical Engineering as specified at Aalto Doctoral Programme in Chemical Engineering | Aalto University. Doctoral studies at Aalto University take approximately four years.

What we offer

A workplace in one of the leading European research and higher education institutions in the field of sustainable and engineering-based utilization of renewable resources. At Aalto University, you will have access to leading European HPC resources provided by CSC - IT Center For Science. This includes LUMI and the LUMI AI factory-an improved infrastructure that builds on top of LUMI with a large, accelerated partition utilizing next-generation GPUs-set to become available in 2027.

Our vast array of professional development opportunities means you will grow and learn, having the chance to participate actively in staff trainings and development projects based on your interests and needs. The fixed term contract is initially for 2 years and during the first 6 months you must apply and receive a right to study in the doctoral programme. Aalto University follows the salary system of Finnish universities. The starting salary for Doctoral Researchers is 3142,65 €/month. The contract includes Aalto University occupational healthcare benefits.

We value work-life balance and well-being in all aspects of life. We work in a hybrid model, with the primary workplace located at the Otaniemi Campus in Espoo, Finland. Life on the revitalized campus is vibrant, featuring stunning architecture, tranquil nature, and a variety of cafes, restaurants, and services, all complemented by excellent public transportation connections.

Join us!

To apply, please share your CV and motivation letter with us through our recruitment site ("Apply now!") latest at 23.59pm (EET) 2nd of August 2026.

Please note: Aalto University's employees should apply for the position via our internal HR system Workday (Internal Jobs) by using their existing Workday user account (not via the external webpage for open positions). If you are a student or visitor at Aalto University, please apply with your personal email address (not aalto.fi) via Aalto University open positions

The position will be filled as soon as a suitable candidate is identified.

Applications sent via email will not be considered; only submissions through the online recruitment system are accepted.

For more information about the role, please contact Dr. Joakim Jestilä (unavailable between 1st July and 19th July) ([email protected]). For questions related to the application process, please contact HR partner Eeva Käki (available until 10th July) ([email protected]).