Host crystal info
Host material Ag2Cl2Se4
Host layer group P1
Host point group 1
Band gap (PBE) [eV] 1.340
Band gap (HSE) [eV] 2.421
Host unique ID Ag2Cl2Se4-55e92c5d7b58
Defect properties
Defect-defect distance [Å] 15.830
Point group C1
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 15.830 0.000 0.000 Yes
2 0.000 16.520 0.000 Yes
3 0.000 0.000 18.170 No
Lengths [Å] 15.830 16.520 18.170
Angles [°] 90.000 90.000 90.000

Slater-Janak charge transitions
Transition Transition energy Relaxation correction
v_Se (0/1) -0.16 -0.03
v_Se (1/2) -0.07 -0.02
v_Se (2/3) 0.02 0.00
v_Se (0/-1) 1.23 -0.05
Defect formation energy Value
v_Se (q = 0 @ VBM) 0.47
v_Se (q = 1 @ VBM) 0.60
v_Se (q = 2 @ VBM) 0.65
v_Se (q = 3 @ VBM) 0.63
v_Se (q = -1 @ VBM) 1.65

Equilibrium properties @ 300 K Value
Intrinsic doping type intrinsic
Fermi level position 0.51 eV
Strength of p-/n-type dopability in percent 63% / 37%
Electron carrier concentration 2.2e-02 cm-2
Hole carrier concentration 2.0e+04 cm-2
Charge state Eq. concentrations of AgCl [cm-2]
Charge 0 6.1e-29
Charge 1 1.2e-15
Charge 2 1.4e+00
Charge -1 7.8e-44
Charge -2 2.8e-43
Charge state Eq. concentrations of AgSe [cm-2]
Charge 0 2.3e+03
Charge 1 6.7e-03
Charge -1 3.1e-08
Charge -2 9.6e-18
Charge -3 8.2e-28
Charge state Eq. concentrations of ClAg [cm-2]
Charge 0 5.3e-07
Charge 1 4.2e-15
Charge -1 6.0e+00
Charge -2 1.3e+04
Charge state Eq. concentrations of ClSe [cm-2]
Charge 0 2.6e+08
Charge 1 5.3e+03
Charge -1 1.4e-02
Charge -2 8.6e-13
Charge -3 5.9e-23
Charge state Eq. concentrations of SeAg [cm-2]
Charge 0 2.3e-16
Charge 1 1.9e-17
Charge -1 6.3e-29
Charge -2 4.4e-35
Charge state Eq. concentrations of SeCl [cm-2]
Charge 0 9.9e-17
Charge 1 3.5e-25
Charge -1 6.6e-30
Charge -2 4.8e-43
Charge -3 6.2e-57
Charge state Eq. concentrations of VAg [cm-2]
Charge 0 1.3e-09
Charge 1 5.3e-20
Charge 2 2.3e-29
Charge -1 5.0e+00
Charge state Eq. concentrations of VCl [cm-2]
Charge 0 4.1e-17
Charge 1 3.3e-02
Charge -1 1.3e-30
Charge -2 4.8e-42
Charge -3 1.7e-54
Charge state Eq. concentrations of VSe [cm-2]
Charge 0 4.8e+05
Charge 1 9.7e-06
Charge 2 4.4e-15
Charge 3 2.8e-23
Charge -1 2.2e-06

Equilibrium properties @ 300 K Value
Intrinsic doping type intrinsic
Fermi level position 0.51 eV
Strength of p-/n-type dopability in percent 63% / 37%
Electron carrier concentration 2.4e-02 cm-2
Hole carrier concentration 1.6e+04 cm-2
Charge state Eq. concentrations of AgCl [cm-2]
Charge 0 6.2e-31
Charge 1 9.7e-18
Charge 2 8.6e-03
Charge -1 1.0e-45
Charge -2 4.6e-45
Charge state Eq. concentrations of AgSe [cm-2]
Charge 0 2.3e+04
Charge 1 5.2e-02
Charge -1 3.9e-07
Charge -2 1.6e-16
Charge -3 1.7e-26
Charge state Eq. concentrations of ClAg [cm-2]
Charge 0 5.2e-05
Charge 1 3.3e-13
Charge -1 7.5e+02
Charge -2 2.0e+06
Charge state Eq. concentrations of ClSe [cm-2]
Charge 0 2.5e+11
Charge 1 4.1e+06
Charge -1 1.7e+01
Charge -2 1.4e-09
Charge -3 1.2e-19
Charge state Eq. concentrations of SeAg [cm-2]
Charge 0 2.3e-17
Charge 1 1.5e-18
Charge -1 8.2e-30
Charge -2 7.3e-36
Charge state Eq. concentrations of SeCl [cm-2]
Charge 0 1.0e-19
Charge 1 2.8e-28
Charge -1 8.7e-33
Charge -2 8.1e-46
Charge -3 1.3e-59
Charge state Eq. concentrations of VAg [cm-2]
Charge 0 1.3e-09
Charge 1 4.2e-20
Charge 2 1.4e-29
Charge -1 6.3e+00
Charge state Eq. concentrations of VCl [cm-2]
Charge 0 4.1e-19
Charge 1 2.6e-04
Charge -1 1.7e-32
Charge -2 8.0e-44
Charge -3 3.5e-56
Charge state Eq. concentrations of VSe [cm-2]
Charge 0 4.8e+06
Charge 1 7.5e-05
Charge 2 2.7e-14
Charge 3 1.3e-22
Charge -1 2.8e-05

Equilibrium properties @ 300 K Value
Intrinsic doping type intrinsic
Fermi level position 0.45 eV
Strength of p-/n-type dopability in percent 67% / 33%
Electron carrier concentration 3.3e-04 cm-2
Hole carrier concentration 1.5e+05 cm-2
Charge state Eq. concentrations of AgCl [cm-2]
Charge 0 6.3e-33
Charge 1 9.7e-19
Charge 2 8.4e-03
Charge -1 1.1e-48
Charge -2 4.9e-49
Charge state Eq. concentrations of AgSe [cm-2]
Charge 0 2.4e+01
Charge 1 5.2e-04
Charge -1 4.1e-11
Charge -2 1.7e-21
Charge -3 1.9e-32
Charge state Eq. concentrations of ClAg [cm-2]
Charge 0 5.1e-03
Charge 1 3.1e-10
Charge -1 7.5e+03
Charge -2 2.1e+06
Charge state Eq. concentrations of ClSe [cm-2]
Charge 0 2.6e+10
Charge 1 4.0e+06
Charge -1 1.8e-01
Charge -2 1.4e-12
Charge -3 1.3e-23
Charge state Eq. concentrations of SeAg [cm-2]
Charge 0 2.2e-14
Charge 1 1.4e-14
Charge -1 8.1e-28
Charge -2 7.4e-35
Charge state Eq. concentrations of SeCl [cm-2]
Charge 0 1.0e-18
Charge 1 2.7e-26
Charge -1 8.8e-33
Charge -2 8.4e-47
Charge -3 1.4e-61
Charge state Eq. concentrations of VAg [cm-2]
Charge 0 1.3e-07
Charge 1 4.0e-17
Charge 2 1.3e-25
Charge -1 6.3e+01
Charge state Eq. concentrations of VCl [cm-2]
Charge 0 4.1e-19
Charge 1 2.5e-03
Charge -1 1.7e-33
Charge -2 8.3e-46
Charge -3 3.7e-59
Charge state Eq. concentrations of VSe [cm-2]
Charge 0 4.8e+05
Charge 1 7.5e-05
Charge 2 2.6e-13
Charge 3 1.3e-20
Charge -1 2.9e-07



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