MOVPE IKZ Ga2O3 Experiment

[budschi]

I reviewed the current status of the MOVPE IKZ Ga2O3 Experiment schema, also with a focus on connecting the MOVPE growth process GrowthRun and the epiTT in-situ measurement schema plugin.

I came up with the follwing things regarding GrowthRun and GrowthRunStep:

• GrowthRun --> process activity:

  • hide all not used sections and quantities for better overview (e.g. steps)
  • lab_id of GrowthRun should be Recipe Name from GrowthRunStep!? --> take from xlsx
  • Samples: should be populated with the sample ID from Name in GrowthRunStep --> "sample Name" in xlsx
  • instrument: create a NOMAD Entry based on the instrument base section and reference all processe with it, later the instrument could be extended to any detail

• GrowthRunStep

  • Name is the lab_id of the sample and should go into the samples subsection
  • should Substrate_name better go one level up from the specific step into the global or base section oth the GrowthRun schema --> samples!?
  • recipe_name is lab_id of GrowthRun --> should go into base section or act as a global quantity of the process
  • laytec Temperature should be fetched from [epiTT ]((https://github.com/FAIRmat-NFDI/AreaA-data_modeling_and_schemas/tree/main/LayTec_EpiTT) nomad entry --> harmonization of the schemas, Could be taken when timestamps of process and epiTT measurement are aligned
  • many of the quantities are valid for any MOVPE technique and shpuld go into the NOMAD Material processing plugin: carier gas, rotation, push gas etc
  • bubbler section should go into NOMAD Material process plugin and get normalizer to calculate partial pressure etc. and also the gas sources and other sources
  • should the GrowthRunSteps have an ID? if yes process-id + counting up --> this can then potentially harmonized with LayTecs stepcodes in the epiTT measurements
  • GrowthRunStep: can we already harmonize with MOVPE CNR and MOVPE STO? or what extend? --> MOVPE growth step
  • hide unused sections

• general task:

  • check all lab_ids of all activities and entities of MOVPE IKZ Ga2O3 Experiment for consitency and in the different data files/sources --> facilitate automated referencing of the different entries in NOMAD

@aalbino2: please let me know your opinion and discuss the points with Ta-Shun

[aalbino2]

fot @ThomasTSC :

• check the step name and step index columns into the growth run xlsx file
• think about naming of all the lab_id present in the schema: growthrunstep, growthrun(recipe), substrate, final sample
• when we have a multiple line growth run xlsx file, how do you prefer to separate lines between experiment and growth?
• how to put an info in the experiment about the history (whether you evaporate layer on layer or layer on substrate). Check the Previous layer name column in the growth xlsx file

[budschi]

I created an issue for the LayTecd EpiTT schema --> #65

[aalbino2]

• Decide whether to put growth run with same recipe but different substrate in the same file or in different files

[aalbino2]

@budschi

• ask @ThomasTSC about his data model of growth run
• add info on positioning of the substrate in the reactor, so we can link in situ measurement with sample automatically

[aalbino2]

• discuss how to link laytec measurement in the data model: via experiment or via growth run? answer: we will put them as a list in the experiment
• split raw and autocorrelated reflectance plots
• start autocorrelation from total line number by default
• plot only autocorrelated range!

[aalbino2]

• for @ThomasTSC: prepare an excel file from 2013-2019 with growth, substrate, and characterization (due for the demo on 19th of February Colloquium IKZ)

[aalbino2]

• which parameter is static in the experiment, which one may be varied?
• check whether process parameters change in different rows for same experiment and same step ID (@aalbino2).
• we will need to create two samples for each process, a Gallium and a reference (sapphire). @ThomasTSC could you please put at least one dataset with sapphire data? (due for the demo on 19th of February Colloquium IKZ)

[aalbino2]

• let's revise which section should be sample-centered and which one is experiment-centered (like precursors or process parameters)
• single process in experiment, list of samples on the process, list of characterization in the experiment. Refactor the sample description according to base classes
• (for @aalbino2 ) ThinFilmStack ID to be appended with step ID to generate the ThinFilm ID.

[aalbino2]

• is there the need of a Solution preparation step for precursors?
• prepare excel sheet precursors (@aalbino2). Use CAS numbers and an alias that is repeated in the bubblers class. @ThomasTSC please send me a template and add already CAS number

[aalbino2]

Done:

• @ThomasTSC check the molar flux equation and dimensionality calculation (mbar and sccm)
• (IMPORTANT for 2nd of April 2024) Collect dataset for growth and laytec for the ML Growth Rate and unshare the unrelated data with Andrea @ThomasTSC

TODOs:

• @ThomasTSC Find precursor information sheet contaning A, B, C parameters used to calc the partial vapor pressure
• get recipe file from mocvd machine (@ThomasTSC ) IMPORTANT!
• for @aalbino2: write three parsers for three raw file structrures (@ThomasTSC must provide all three kinds of raw data + screenshot + find a way to distinguish the three raw data file) This will clarify whether there are also ramps of parameters during the steps.
• collect the ellipsometry data to extend the upload
• @ThomasTSC Label the Precursors bubbler with an ID (E.g. Tega_2024, TeOS_2023) in the new excel files, to be able to know in the future which chemical was used

Planned for later on:

• (for @ThomasTSC) decide which subsection you want to be shown in the overview of the growth process
• start recording the gas of single sources (bubbler)

[aalbino2]

• we need to discuss the future possibility of multiple layer samples. In that case we will need to split the sample id in 2. One is the layer ID connected to a growth process, the other is the ID of the full sample.
  edit: we discussed this and I will implement sampleID+step ID as a layer ID

[aalbino2]

• review all the growth process quantity. Parse the "set" ones in the recipe (at the experiment level) and the "measured" ones into every sigle process.
  We postpone the discussion when our quantitzies will have proper time series with [time, set value, measured value]

[ThomasTSC]

• for @ThomasTSC: prepare an excel file from 2013-2019 with growth, substrate, and characterization (due for the demo on 19th of February Colloquium IKZ)

@aalbino2 I uploaded already two sets of files from year 2019, 2018, 2017 and 2016.

[ThomasTSC]

• which parameter is static in the experiment, which one may be varied?

  • check whether process parameters change in different rows for same experiment (@aalbino2).

  • we will need to create two samples for each process, a Gallium and a reference (sapphire). @ThomasTSC could you please put at least one dataset with sapphire data? (due for the demo on 19th of February Colloquium IKZ)

@aalbino2 please check 20-158-G+A

[aalbino2]

• ask if, in the new updated data model, push_gas_valve uniform_valve can be in the environment sub_section
• is the carrier gas common for all the sources or each source gets its own carrier gas?
• move these quantities in the step

[aalbino2]

TODOs (@aalbino2 )

• update all plots once Mohammad fixes the m_def issue.

[aalbino2]

implement a check in the create_archive function that checks if the file exist already and - if the file exists and the content is identical - do not complain and go on with overwriting. @hampusnasstrom I'll mention this to you next data modeling meeting. Ideally, we can set up a create_archive function and share it in 100% of the cases

[hampusnasstrom]

implement a check in the create_archive function that checks if the file exist already and - if the file exists and the content is identical - do not complain and go on with overwriting. @hampusnasstrom I'll mention this to you next data modeling meeting. Ideally, we can set up a create_archive function and share it in 100% of the cases

Okay, that sounds like what my create_archive function does already except that it doesn't overwrite.

[aalbino2]

implement a check in the create_archive function that checks if the file exist already and - if the file exists and the content is identical - do not complain and go on with overwriting. @hampusnasstrom I'll mention this to you next data modeling meeting. Ideally, we can set up a create_archive function and share it in 100% of the cases

Okay, that sounds like what my create_archive function does already except that it doesn't overwrite.

The one I use also check if it exists, but is not checking if the archive that exist is the very same, and it always raises a warning. So basically @ThomasTSC cannot reprocess his stuff without removing before all the generated ThinFilm and ThinFilmStack archives. This is annoying I believe.

Lemme check yours, where is it leaving?

[hampusnasstrom]

implement a check in the create_archive function that checks if the file exist already and - if the file exists and the content is identical - do not complain and go on with overwriting. @hampusnasstrom I'll mention this to you next data modeling meeting. Ideally, we can set up a create_archive function and share it in 100% of the cases

Okay, that sounds like what my create_archive function does already except that it doesn't overwrite.

The one I use also check if it exists, but is not checking if the archive that exist is the very same, and it always raises a warning. So basically @ThomasTSC cannot reprocess his stuff without removing before all the generated ThinFilm and ThinFilmStack archives. This is annoying I believe.

Lemme check yours, where is it leaving?

https://github.com/FAIRmat-NFDI/nomad-material-processing/blob/main/src/nomad_material_processing/utils.py

[aalbino2]

for @aalbino2

• set label_quantity of SampleParametersMovpe class to the name of the substrate (when Mohammad's MR is merged)
• set all plots in materials procesing (when Mohammad MR is merged)

[aalbino2]

• parse the growth_rate from Growth Process/Growth Step Movpe 2/in_situ measurement to SampleParametersMovpe/growth_rate. In this way, it can be queried directly from here. For this, "value" should be made editable so the growth_rate can be manually added here whenever the laytec is missing

[aalbino2]

• remove form laytec the slicing procedure and quantities FindPeaksParameters/[First Peak index, Last Peak Index, First Valley Index, Last VAlley Index].
• allow the user to tweak the maxima and minima arrays directly, and that's it.
• introduce a boolean to switch on and off the automatic picking of picks
• add SIMS and Ellipsometry to the list of measurement type in SampleParametersMovpe/GrowthRate

[aalbino2]

Important: @budschi I'm at the point of touching the APP

We need to put the entry_type quantity in the "APP" of IKZ

We need to update the APP of the IKZ!!

Why "user defined quantities" filter does not appear in the "ALL -> Entries" ??

Why growth_rate is not found in the "user defined quantities"?

@budschi @hampusnasstrom let's discuss the APP in IKZ Oasis together!

[aalbino2]

• knit the Hall measurement linked in the Movpe Experiment in the sample, too.

[aalbino2]

• move the shaft temperature and filament temperature outside the sample_parameters, put it inside the environment

[aalbino2]

@ka-sarthak @ThomasTSC

During your next meeting, please add here any task that you figure out should be accomplished, following the email exchange we had, where I was asking some doubts to @ThomasTSC

Thank you