Deposition simulation
Build a planar or trench substrate, set the precursor, co-reactant and pulses, then watch the film grow in 3D and read the results report.
ALDKIT / Film growth
Follow a film as it takes shape.
Explore how molecular adsorption and repeated ALD cycles build a three-dimensional film. PD4ALD brings substrate design, growth trajectories and structural analysis into one workspace, while complementary nucleation models help interpret experimental growth data.
ALDKIT / FILM GROWTHCu(111) · top view
- Precursors
- TMA · DMAI
- Geometry
- planar · groove
- Nucleation fits
- JPCC · Parsons · SAMS
2
Precursor choices
TMA and DMAI in the current growth interface.
2
Substrate geometries
Planar and groove configurations on Cu(111).
3
Nucleation fitting models
JPCC, Parsons and SAMS in the companion analysis module.
In the ALDKIT desktop app
Film growth modules
Inhibitor growth
Choose a small-molecule inhibitor from the inhibitor database, place it on Cu(111), then simulate the ALD (TMA/H₂O) cycles that follow.
Adsorption modelling
Build and optimise a substrate, then generate precursor adsorption configurations in batches.
Reaction module
Generate dissociation-reaction configurations and compute them in batches with a machine-learned potential.
Nucleation analysis
Identify nucleation delay from experimental thickness, coverage or nucleus-density data on intrinsic or SAM surfaces, and get process suggestions.
KMC analysis
A virtual ALD process bench: choose a target film such as HfO₂, ZrO₂ or Al₂O₃, configure the recipe, run kinetic Monte Carlo and analyse the results.
The scientific questions
From adsorption to film morphology.
Two films can have a similar average thickness and very different shapes. Examining the atomic structure alongside cycle-dependent trends helps connect process choices with the morphology produced by a particular model.
Where does growth begin?
Inspect the transition from a configured substrate to a developing film. Three-dimensional trajectories reveal the spatial distribution of deposited and adsorbed species.
- Substrate and active growth region
- Recorded frames across deposition cycles
How does geometry change the outcome?
Compare planar growth with deposition inside a groove. Inspect cross-sections to distinguish vertical growth, lateral expansion and the shape of the developing film.
- Planar and groove substrate previews
- Directional views and section profiles
What changes from cycle to cycle?
Read structural snapshots together with thickness, growth-per-cycle and modeled mass histories. This makes it easier to compare runs without reducing every result to a single final value.
- Thickness and cumulative-average GPC
- QCM-equivalent areal mass history
Build the experiment
Substrate geometry and deposition controls.
The growth workspace makes the main modeling choices explicit before a run. Preview the atomic geometry, select a supported precursor and pulse schedule, then set temperature, precursor partial pressure and cycle count.
Shape the substrate
Set physical dimensions for the substrate and active region, or configure a groove with a defined width and depth. Dimensions are resolved to the atomic template so the preview and calculation use the same structure.
- Cu(111) substrate templates
- Geometry preview before execution
Choose a deposition schedule
TMA and DMAI each have three pulse/purge presets in the current interface. Temperature, partial pressure and cycle count provide additional controls for exploring the implemented growth models.
- Precursor-specific timing presets
- Temperature, pressure and cycle controls
Read the result
Structure, trends and diagnostics in context.
The result workspace combines an interactive growth view with quantitative analysis. Every quantity has a modeling convention: the useful comparison is between runs whose geometry, parameters and analysis settings are understood.
| Result | Use it to explore | Interpretation |
|---|---|---|
| 3D growth and sections | Where material accumulates and how the profile evolves. | Views represent recorded model structures; the section outline is a display envelope. |
| Thickness and GPC | Growth trends over the simulated cycle sequence. | GPC is the model's cumulative-average thickness per cycle. |
| QCM-equivalent mass | How the modeled non-substrate atomic population changes with recorded time. | Calculated atomic mass per active area; not an experimental frequency trace. |
| Porosity and oxygen analysis | Geometric voids, composition, coordination and spatial environments. | Geometric and cutoff-dependent diagnostics; they do not directly measure oxygen-vacancy concentration. |
A useful first study
Compare a controlled pair of growth runs.
A focused comparison is often more informative than a large parameter sweep. Begin with one supported substrate and chemistry, then change one setting while keeping the others fixed.
Establish a baseline
Preview the substrate and active region, choose a precursor schedule, and record the temperature, pressure and cycle count. Save the completed trajectory and result data.
Change one condition
Compare another supported pulse schedule or temperature while preserving the substrate and analysis conventions. Read the structures at matching cycle counts.
Connect shape and signal
Use the 3D view and section profile to explain differences in thickness, GPC and modeled mass. Treat unexpected trends as questions to investigate against the model assumptions and experimental evidence.
Complementary analysis
Bring experimental nucleation data into the picture.
The companion nucleation module fits experimental thickness, coverage and nucleation-density data using JPCC, Parsons or SAMS models. Together, forward growth simulation and data fitting offer different ways to examine how a film develops.
Fit the question you have
Explore incubation, growth-rate behavior or nucleation on inherent and SAM-modified surfaces with the appropriate model. Parameters can be fitted or held fixed to reflect the information available.
- Thickness, coverage and nuclei datasets
- Model parameters and fit error
Know the supported scope
The ALDKIT growth interface supports Cu(111) planar and groove substrates with TMA/DMAI presets. Other materials and chemistries require a corresponding model and validation. ALDHub is currently a public review site; login and simulation tools are not yet enabled.
Explore furtherYOUR NEXT RESEARCH QUESTION
Explore the suite. Find your starting point.
Discover what each module can do, then choose the workflow that fits your science.