Hands-on 3 - Simulations for MLD

Topic and theme of the workshop

Hybrid materials offer the possibility of exploiting the materials properties of both their organic and inorganic constituents, with the attractive possibility of creating altogether novel functionalities. In thin film format, these materials can enable breakthroughs in several technological application areas such as packaging, electronics, and biomedical applications.

Combining inorganic and organic building blocks on a molecular scale is challenging due to the different preparative conditions needed for forming inorganic and organic networks. An attractive method is molecular layer deposition (MLD). MLD resembles the mainstream technology of Atomic Layer Deposition (ALD). In contrast to ALD, the precursor chemistry in MLD is expanded to include organics in addition in inorganics, thus enabling linking both types of building blocks together in a controlled way to build up organic-inorganic hybrid materials. The technique has already been extended to cover a plethora of metal and organic components resulting in both amorphous and crystalline hybrid thin films with a wide range of potential applications.

In ALD and MLD, first principles materials modelling has been used to help in the choice of precursor chemicals and develop an understanding of mechanisms for film growth (or unsuccessful film growth), which allows rational choice of precursors and processes. This Hands-on workshop serves as an introduction to the use of first principles simulations in molecular layer deposition. The topics covered include (1) the theory behind first principles modelling, (2) the codes used, (3) high performance computing, (4) hands-on use of software codes to model key ALD and MLD processes and (5) case studies of successful modelling of ALD/MLD.


Tyndall National Institite, UCC Lee Maltings, Dyke Parade, Cork T12 R5CP, Ireland


The workshop is organized as a part of the European Training Network for Functional Hybrid Coatings by Molecular Layer Deposition (HYCOAT) and is one of the hands-on workshops for the PhD students (Early Stage Researchers) of the HYCOAT program. ESRs are required to attend this training event and all costs are covered by the HYCOAT Network.


Monday April 8th

09:00 – 09:30      Registration & Coffee
09:30 – 09:45      Welcome & Introduction to participants – Michael Nolan, Tyndall Institute
09:45 – 11:00      Introduction to materials modelling I: molecules and precursors - TBA
11:00 – 11:20      Break
11:20 – 13:00      Materials Modelling for precursor selection - TBA
13:00 – 14:00      Lunch at Tyndall
14:00 – 16:45      Hands on practicals in modelling of precursor chemicals
16:45 -                 ESR Tour of Tyndall

Tuesday April 9th

09:00 – 09:15      Registration & Coffee
09:15 – 10:45      Introduction to materials modelling II: surfaces and interfaces - TBA
10:45 – 11:00      Break
11:00 – 13:15      Materials modelling for ALD/MLD mechanisms – TBA
13:15 – 14:00      Lunch at Tyndall
14:00 – 16:30      Hands on practicals in modelling of mechanisms
19:30                   Participant Dinner - TBD


By plane to Cork:

Reaching Cork airport (www.corkairport.com) is a 10 minute car ride from Cork City Centre. It is well served with direct flights from Paris CdG (up to 2 daily), London Heathrow (up to 5 daily) / Stansted (up to 2 daily) / Gatwick (up to 2 daily), Amsterdam (up to 2 daily), Manchester (2 daily) and Birmingham (2 daily).

The Eurostar train serves London St. Pancras from  Europe, with an ride of one hour to London Heathrow for flights to Cork.

By train or bus from Dublin Airport:

There are multiple flights from all major European cities to Dublin Airport (www.dublinairport.com) daily. From Dublin Airport you have two options

  1. Take a bus to Heuston Station, at the edge of the city centre (Bus Route 747, www.dublinbus.ie), and a train to Cork City (www.irishrail.ie, book online in advance). Trains leave every hour between 07:00 and 21:00 direct to Cork city. Travel time 2hr 20minute.

  2. Take an Aircoach service from Dublin Airport to Cork City (www.aircoach.ie) or Bus Eireann (www.buseireann.ie) Service X8 from Dublin Airport to Cork City. Travel time is 4 hours.

On April 11th, we will travel from Cork to Heuston Station Dublin by train – time to be arranged.

Accommodation suggestions

  1. Garnish House, Western Road, Cork (5 minutes walk to Tyndall), www.garnish.ie
  2. Lancaster Lodge, Western Road, Cork (5 minutes walk to Tyndall), https://www.lancasterlodge.com
  3. Jurys Inn Cork, (15 minutes walk to Tyndall)
  4. Maldron Hotel, South Mall, Cork (10 minutes walk to Tyndall)


Dr. Michael Nolan
Phone: +353 21 2346983 / +353 87 9533563