Semiconductor Stability Phase Diagram is a data tool created by LLNL and implemented by NREL

NOTE: There are a specific set of files required with a specific naming convention, with data in a specific format, in order to apply this data tool successfully to your data. Please review the files in this demo to understand this further. You may also click "Email Maintainer" to ask specific questions about this data tool.

The Solar Cell Phase and Defect Formation Energy Diagram view visualizes the phase diagram and defect formation energy diagrams for semi-conductors. Users can select a point on the phase diagram (left-hand side), and that will plot the defect formation energy at those concentration values.

The defect formation energy graphs the lowest energy state for certain defects at specific concentrations of elements. Alloy thermodynamic phase diagram and defect analysis interface. LLNL developed a web interface that will automatically generate thermodynamic phase diagram from enthalpy data, and associated defect analysis tool, where you upload the defect formation energy data, which will be graphically displayed for a specific alloy composition point by just clicking a composition point in the alloy phase diagram.

This was developed for PEC/PV application by the LLNL team.

To use the plugin, you need two csv files for each compound. A X_pd_data.csv and X_dfe_data.csv, where X is a compound molecular formula.

You also need a stoichiometry.csv file: TBD

Resources you want to display the view on must have the metadata term "Data Tool Associated With This File" set to "Solar Cell Phase and Defect Formation".

X_pd_data.csv format: header line, and 1 row for each Compound


1) Compound molecular formula

2) Formation enthalpy of the compound in eV

X_dfe_data.csv format: header line, and 1 row for each defect


1) Defect label, in quotes. Shown as label in DFE diagram

2-4) c1, c2, c2, the "Change" of element in that defect. For example, for a Cu interstitial defect in a CuGaSe2 compound, the values for (c1, c2, c3) would be (1, 0, 0)

5-11) e1-7, the energy of formation in eV of the defect, at a certain charge level. e1 is for charge level +3, and e7 for -3

Dataset Metadata

Author tadashiogitsu
Maintainer Email
DOI 10.1103/PhysRevB.87.245203
Institution Lawrence Livermore National Laboratory
Capability Node
Technology Type PEC
Data Source Type Modeling and Simulation
Sample Barcode
Sample Name
Collection Date
Measurement Types
Measurement Type Other None

Additional Info

Author tadashiogitsu
Updated June 15, 2022, 17:31 (UTC)
Created January 24, 2020, 18:20 (UTC)