Defect Formation Explorer

DFT post-processing

The CuInSe₂ example is illustrative, not a validated material dataset. Replace it with your own consistent DFT energies. Calculations and file processing stay in your browser.

Inputs

example data
Host system
Elemental references μiref (eV/atom)
Supports hosts with 2–4 elements. For raw VASP energies, supply consistent elemental references in eV/atom (for O₂, use half the molecular energy). Zero is appropriate only when the defect energy differences have already been referenced to the elements.
Defect entries
One row per defect and charge state. Element columns hold Δn — atoms added (+) or removed (−) versus the bulk supercell. Include a column for every host element, even if all entries are zero. Use the same name and composition for all charge states of a defect. Extrinsic dopants are not supported yet.
Competing phases
Formation enthalpy per formula unit. Give element columns, or leave them out and the formula in phase is parsed. Elemental limits Δμ ≤ 0 are always included automatically. Leave this table empty to apply only elemental limits. Energies are per formula exactly as entered, not per atom.
Reset

Convention

Ef[Dq] = Etot[Dq] − Etot[bulk] − Σi Δni (μiref + Δμi) + q(EVBM + EF) + Ecorr

EF is referenced to the VBM. Ecorr is whatever finite-size correction you supply per entry — FNV, eFNV, Lany–Zunger — the app treats it as a fixed additive term and never recomputes it. Include potential alignment in that number only if it is not already included in your correction scheme; do not count it twice. Use bulk and defect supercells of the same size. The app does not calculate correction terms or equilibrium Fermi levels.

Chemical potential stability region

Vertices — pick a growth condition
Δμ in use (eV)

Formation energy vs Fermi level

Publication figure

Growth conditions
panels each panel is the same defect set at a different Δμ
Size and type
Axes and ticks
series labels
Subscripts follow LaTeX-ish notation: V_Cu and E_{VBM} both render as subscripts, ^{2+} as a superscript.
Series

Charge transition levels

at the selected Δμ

* A skipped charge state can indicate negative-U behavior only if the intermediate charge states were calculated. These are thermodynamic transitions, not optical excitation energies.

DefectTransition ε (eV above VBM) ε (eV below CBM) Ef at ε (eV) Transition type

Formation energies at the band edges

lowest charge state
Defect Ef at VBMq Ef at CBMq min Ef in gap charge states

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