| Host crystal info | |
|---|---|
| Host material | Ag2Br2Se4 |
| Layer group | p2_111 |
| Layer group number | 9 |
| Band gap (PBE) [eV] | 1.237 |
| Band gap (HSE) [eV] | 2.262 |
| Host unique ID (C2DB) | 2AgBrSe2-1 |
| Defect properties | |
|---|---|
| Defect-defect distance [Å] | 15.835 |
| Point group | C1 |
| Transition | Transition energy | Relaxation correction |
|---|---|---|
| Br_Se (0/1) | -0.01 | -0.14 |
| Br_Se (-2/-3) | 1.22 | 0.00 |
| Br_Se (0/-1) | 1.31 | -0.02 |
| Br_Se (-1/-2) | 1.31 | -0.12 |
| Defect formation energy | Value |
|---|---|
| Br_Se (q = 0 @ VBM) | 0.55 |
| Br_Se (q = 1 @ VBM) | 0.42 |
| Br_Se (q = -1 @ VBM) | 1.84 |
| Br_Se (q = -2 @ VBM) | 3.03 |
| Br_Se (q = -3 @ VBM) | 4.25 |
| Equilibrium properties @ 1000 K | Value |
|---|---|
| Intrinsic doping type | intrinsic |
| Fermi level position | 0.56 eV |
| Strength of p-/n-type dopability in percent | 56% / 44% |
| Electron carrier concentration | 2.1e+10 cm-2 |
| Hole carrier concentration | 6.5e+10 cm-2 |
| Charge state | Eq. concentrations of AgBr [cm-2] |
|---|---|
| Charge 0 | 1.2e+02 |
| Charge 1 | 4.2e+04 |
| Charge -1 | 3.8e+03 |
| Charge state | Eq. concentrations of AgSe [cm-2] |
|---|---|
| Charge 0 | 4.0e+11 |
| Charge 1 | 8.1e+08 |
| Charge -1 | 8.1e+08 |
| Charge -2 | 2.1e+06 |
| Charge -3 | 5.0e+03 |
| Charge state | Eq. concentrations of BrAg [cm-2] |
|---|---|
| Charge 0 | 2.3e+06 |
| Charge 1 | 2.1e+03 |
| Charge -1 | 1.1e+09 |
| Charge state | Eq. concentrations of BrSe [cm-2] |
|---|---|
| Charge 0 | 2.2e+10 |
| Charge 1 | 1.4e+08 |
| Charge -1 | 4.8e+06 |
| Charge -2 | 3.5e+03 |
| Charge -3 | 1.7e+00 |
| Charge state | Eq. concentrations of SeAg [cm-2] |
|---|---|
| Charge 0 | 2.3e+07 |
| Charge 1 | 1.5e+04 |
| Charge -1 | 3.8e+04 |
| Charge state | Eq. concentrations of SeBr [cm-2] |
|---|---|
| Charge 0 | 9.7e+05 |
| Charge 1 | 6.5e+02 |
| Charge -1 | 8.2e+02 |
| Charge -2 | 5.6e-01 |
| Charge -3 | 2.6e-04 |
| Charge state | Eq. concentrations of VAg [cm-2] |
|---|---|
| Charge 0 | 3.2e+07 |
| Charge 1 | 5.7e+03 |
| Charge -1 | 4.4e+10 |
| Charge state | Eq. concentrations of VBr [cm-2] |
|---|---|
| Charge 0 | 2.3e+05 |
| Charge 1 | 5.2e+08 |
| Charge -1 | 2.5e+02 |
| Charge -2 | 2.7e+00 |
| Charge -3 | 2.3e-03 |
| Charge state | Eq. concentrations of VSe [cm-2] |
|---|---|
| Charge 0 | 1.5e+11 |
| Charge 1 | 1.2e+08 |
| Charge -1 | 4.7e+07 |
| Charge -2 | 3.7e+04 |
| Charge -3 | 5.5e+01 |
| Equilibrium properties @ 1000 K | Value |
|---|---|
| Intrinsic doping type | intrinsic |
| Fermi level position | 0.56 eV |
| Strength of p-/n-type dopability in percent | 56% / 44% |
| Electron carrier concentration | 2.0e+10 cm-2 |
| Hole carrier concentration | 6.6e+10 cm-2 |
| Charge state | Eq. concentrations of AgBr [cm-2] |
|---|---|
| Charge 0 | 4.0e+01 |
| Charge 1 | 1.5e+04 |
| Charge -1 | 1.3e+03 |
| Charge state | Eq. concentrations of AgSe [cm-2] |
|---|---|
| Charge 0 | 6.8e+11 |
| Charge 1 | 1.4e+09 |
| Charge -1 | 1.4e+09 |
| Charge -2 | 3.6e+06 |
| Charge -3 | 8.3e+03 |
| Charge state | Eq. concentrations of BrAg [cm-2] |
|---|---|
| Charge 0 | 6.7e+06 |
| Charge 1 | 6.1e+03 |
| Charge -1 | 3.1e+09 |
| Charge state | Eq. concentrations of BrSe [cm-2] |
|---|---|
| Charge 0 | 1.1e+11 |
| Charge 1 | 7.1e+08 |
| Charge -1 | 2.3e+07 |
| Charge -2 | 1.7e+04 |
| Charge -3 | 8.0e+00 |
| Charge state | Eq. concentrations of SeAg [cm-2] |
|---|---|
| Charge 0 | 1.3e+07 |
| Charge 1 | 8.9e+03 |
| Charge -1 | 2.2e+04 |
| Charge state | Eq. concentrations of SeBr [cm-2] |
|---|---|
| Charge 0 | 1.9e+05 |
| Charge 1 | 1.3e+02 |
| Charge -1 | 1.6e+02 |
| Charge -2 | 1.1e-01 |
| Charge -3 | 5.0e-05 |
| Charge state | Eq. concentrations of VAg [cm-2] |
|---|---|
| Charge 0 | 3.2e+07 |
| Charge 1 | 5.8e+03 |
| Charge -1 | 4.3e+10 |
| Charge state | Eq. concentrations of VBr [cm-2] |
|---|---|
| Charge 0 | 7.8e+04 |
| Charge 1 | 1.8e+08 |
| Charge -1 | 8.5e+01 |
| Charge -2 | 8.9e-01 |
| Charge -3 | 7.6e-04 |
| Charge state | Eq. concentrations of VSe [cm-2] |
|---|---|
| Charge 0 | 2.5e+11 |
| Charge 1 | 2.1e+08 |
| Charge -1 | 7.8e+07 |
| Charge -2 | 6.1e+04 |
| Charge -3 | 9.1e+01 |
| Equilibrium properties @ 1000 K | Value |
|---|---|
| Intrinsic doping type | intrinsic |
| Fermi level position | 0.53 eV |
| Strength of p-/n-type dopability in percent | 59% / 41% |
| Electron carrier concentration | 1.3e+10 cm-2 |
| Hole carrier concentration | 1.0e+11 cm-2 |
| Charge state | Eq. concentrations of AgBr [cm-2] |
|---|---|
| Charge 0 | 1.4e+01 |
| Charge 1 | 7.6e+03 |
| Charge -1 | 2.9e+02 |
| Charge state | Eq. concentrations of AgSe [cm-2] |
|---|---|
| Charge 0 | 1.4e+11 |
| Charge 1 | 4.3e+08 |
| Charge -1 | 1.8e+08 |
| Charge -2 | 3.1e+05 |
| Charge -3 | 4.7e+02 |
| Charge state | Eq. concentrations of BrAg [cm-2] |
|---|---|
| Charge 0 | 1.9e+07 |
| Charge 1 | 2.7e+04 |
| Charge -1 | 5.9e+09 |
| Charge state | Eq. concentrations of BrSe [cm-2] |
|---|---|
| Charge 0 | 6.4e+10 |
| Charge 1 | 6.4e+08 |
| Charge -1 | 9.0e+06 |
| Charge -2 | 4.2e+03 |
| Charge -3 | 1.3e+00 |
| Charge state | Eq. concentrations of SeAg [cm-2] |
|---|---|
| Charge 0 | 6.7e+07 |
| Charge 1 | 6.8e+04 |
| Charge -1 | 7.1e+04 |
| Charge state | Eq. concentrations of SeBr [cm-2] |
|---|---|
| Charge 0 | 3.3e+05 |
| Charge 1 | 3.5e+02 |
| Charge -1 | 1.8e+02 |
| Charge -2 | 8.0e-02 |
| Charge -3 | 2.4e-05 |
| Charge state | Eq. concentrations of VAg [cm-2] |
|---|---|
| Charge 0 | 9.2e+07 |
| Charge 1 | 2.6e+04 |
| Charge -1 | 8.2e+10 |
| Charge state | Eq. concentrations of VBr [cm-2] |
|---|---|
| Charge 0 | 7.8e+04 |
| Charge 1 | 2.8e+08 |
| Charge -1 | 5.6e+01 |
| Charge -2 | 3.8e-01 |
| Charge -3 | 2.1e-04 |
| Charge state | Eq. concentrations of VSe [cm-2] |
|---|---|
| Charge 0 | 1.5e+11 |
| Charge 1 | 1.8e+08 |
| Charge -1 | 3.0e+07 |
| Charge -2 | 1.5e+04 |
| Charge -3 | 1.5e+01 |
