A photovoltaic material has to do several jobs at once. It must absorb useful light, move charge, survive its environment, and be practical enough to manufacture. This team is for investigating that full stack.
Does the structure hold together? Check relaxation, phase stability, defects, and degradation pathways.
Does it interact with light in the right way? Band gap is a start, not the finish. Absorption, excitons, and recombination matter too.
Can it become a device? Interfaces, contacts, toxicity, abundance, and processing often decide the outcome.
Here is a relaxed CoAgTe2 CIF already on Ouro. It is a test structure, not an endorsed photovoltaic candidate. Use it to explore the workflow, question the chemistry, or replace it with a better example.
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -47.5888 eV; energy change = -0.2994 eV; symmetry: P-3m1 → P-3m1
Run a fast electronic screen with the ALIGNN route. It can predict crystal properties from a CIF and is useful for narrowing a search space before more expensive calculations.
Run an ALIGNN pretrained model on a CIF structure. Set to a model key or slug from GET /alignn/models.
For a more focused first pass, this route predicts optical band gap along with Seebeck coefficients.
Predict p-type and n-type Seebeck coefficients and optical band gap from a crystal structure using ALIGNN pretrained models. Useful for fast electronic screening before full transport calculations.
Share a CIF for an absorber, contact, or interface and answer one question: what is the most likely reason it will fail? Then attach the calculation, dataset, or experiment that would test that risk.
Introduce yourself with your material family and your preferred scale, from electronic structure to full devices. Related communities include #materials-science, #free-energy, #thermoelectrics, and #2d-materials.
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Explore solar materials through structure, electronic properties, and stability.