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) Ag2Br2Se4-c7e3d505588c
Defect properties
Defect-defect distance [Å] 15.835
Point group C1
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 15.835 0.000 0.000 Yes
2 0.000 16.490 0.000 Yes
3 0.000 0.000 18.170 No
Lengths [Å] 15.835 16.490 18.170
Angles [°] 90.000 90.000 90.000

Slater-Janak charge transitions
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



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