Host crystal info
Host material Ag2Br2Se4
Host layer group P1
Host point group 1
Band gap (PBE) [eV] 1.237
Band gap (HSE) [eV] 2.262
Host unique ID Ag2Br2Se4-c7e3d505588c
Defect properties
Defect-defect distance [Å] 15.835
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
v_Ag (0/1) -0.20 -0.02
v_Ag (0/-1) -0.06 0.00
Defect formation energy Value
v_Ag (q = 0 @ VBM) 1.21
v_Ag (q = 1 @ VBM) 1.39
v_Ag (q = -1 @ VBM) 1.15

Equilibrium properties @ 300 K Value
Intrinsic doping type intrinsic
Fermi level position 0.55 eV
Strength of p-/n-type dopability in percent 57% / 43%
Electron carrier concentration 6.6e+00 cm-2
Hole carrier concentration 3.7e+03 cm-2
Charge state Eq. concentrations of AgBr [cm-2]
Charge 0 1.6e-25
Charge 1 8.4e-17
Charge -1 1.1e-20
Charge state Eq. concentrations of AgSe [cm-2]
Charge 0 9.6e+06
Charge 1 1.6e-02
Charge -1 6.2e-03
Charge -2 9.8e-12
Charge -3 1.0e-20
Charge state Eq. concentrations of BrAg [cm-2]
Charge 0 3.2e-11
Charge 1 3.8e-21
Charge -1 1.6e-02
Charge state Eq. concentrations of BrSe [cm-2]
Charge 0 5.9e+02
Charge 1 4.8e-05
Charge -1 2.3e-10
Charge -2 4.8e-21
Charge -3 2.6e-32
Charge state Eq. concentrations of SeAg [cm-2]
Charge 0 6.9e-08
Charge 1 2.8e-18
Charge -1 2.2e-17
Charge state Eq. concentrations of SeBr [cm-2]
Charge 0 1.8e-12
Charge 1 8.0e-23
Charge -1 6.3e-23
Charge -2 1.1e-33
Charge -3 5.3e-45
Charge state Eq. concentrations of VAg [cm-2]
Charge 0 2.0e-07
Charge 1 1.1e-19
Charge -1 3.7e+03
Charge state Eq. concentrations of VBr [cm-2]
Charge 0 1.5e-14
Charge 1 3.8e-03
Charge -1 1.3e-24
Charge -2 2.0e-31
Charge -3 7.4e-42
Charge state Eq. concentrations of VSe [cm-2]
Charge 0 3.5e+05
Charge 1 2.7e-05
Charge -1 4.5e-07
Charge -2 1.2e-17
Charge -3 3.0e-27

Equilibrium properties @ 300 K Value
Intrinsic doping type intrinsic
Fermi level position 0.55 eV
Strength of p-/n-type dopability in percent 57% / 43%
Electron carrier concentration 6.6e+00 cm-2
Hole carrier concentration 3.7e+03 cm-2
Charge state Eq. concentrations of AgBr [cm-2]
Charge 0 4.6e-27
Charge 1 2.4e-18
Charge -1 3.1e-22
Charge state Eq. concentrations of AgSe [cm-2]
Charge 0 5.7e+07
Charge 1 9.8e-02
Charge -1 3.7e-02
Charge -2 5.8e-11
Charge -3 6.1e-20
Charge state Eq. concentrations of BrAg [cm-2]
Charge 0 1.1e-09
Charge 1 1.3e-19
Charge -1 5.5e-01
Charge state Eq. concentrations of BrSe [cm-2]
Charge 0 1.2e+05
Charge 1 1.0e-02
Charge -1 4.7e-08
Charge -2 1.0e-18
Charge -3 5.4e-30
Charge state Eq. concentrations of SeAg [cm-2]
Charge 0 1.2e-08
Charge 1 4.7e-19
Charge -1 3.8e-18
Charge state Eq. concentrations of SeBr [cm-2]
Charge 0 8.6e-15
Charge 1 3.8e-25
Charge -1 3.0e-25
Charge -2 5.3e-36
Charge -3 2.5e-47
Charge state Eq. concentrations of VAg [cm-2]
Charge 0 2.0e-07
Charge 1 1.1e-19
Charge -1 3.7e+03
Charge state Eq. concentrations of VBr [cm-2]
Charge 0 4.1e-16
Charge 1 1.1e-04
Charge -1 3.6e-26
Charge -2 5.6e-33
Charge -3 2.1e-43
Charge state Eq. concentrations of VSe [cm-2]
Charge 0 2.1e+06
Charge 1 1.6e-04
Charge -1 2.7e-06
Charge -2 7.3e-17
Charge -3 1.8e-26

Equilibrium properties @ 300 K Value
Intrinsic doping type intrinsic
Fermi level position 0.51 eV
Strength of p-/n-type dopability in percent 60% / 40%
Electron carrier concentration 1.1e+00 cm-2
Hole carrier concentration 2.2e+04 cm-2
Charge state Eq. concentrations of AgBr [cm-2]
Charge 0 1.3e-28
Charge 1 4.0e-19
Charge -1 1.5e-24
Charge state Eq. concentrations of AgSe [cm-2]
Charge 0 2.7e+05
Charge 1 2.8e-03
Charge -1 2.9e-05
Charge -2 7.8e-15
Charge -3 1.4e-24
Charge state Eq. concentrations of BrAg [cm-2]
Charge 0 4.0e-08
Charge 1 2.8e-17
Charge -1 3.3e+00
Charge state Eq. concentrations of BrSe [cm-2]
Charge 0 2.1e+04
Charge 1 1.0e-02
Charge -1 1.3e-09
Charge -2 4.8e-21
Charge -3 4.4e-33
Charge state Eq. concentrations of SeAg [cm-2]
Charge 0 2.4e-06
Charge 1 5.8e-16
Charge -1 1.3e-16
Charge state Eq. concentrations of SeBr [cm-2]
Charge 0 5.1e-14
Charge 1 1.3e-23
Charge -1 3.0e-25
Charge -2 8.9e-37
Charge -3 7.2e-49
Charge state Eq. concentrations of VAg [cm-2]
Charge 0 7.1e-06
Charge 1 2.3e-17
Charge -1 2.2e+04
Charge state Eq. concentrations of VBr [cm-2]
Charge 0 4.1e-16
Charge 1 6.4e-04
Charge -1 6.0e-27
Charge -2 1.6e-34
Charge -3 1.0e-45
Charge state Eq. concentrations of VSe [cm-2]
Charge 0 3.5e+05
Charge 1 1.6e-04
Charge -1 7.6e-08
Charge -2 3.5e-19
Charge -3 1.4e-29



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