Ag_Cl in Ag2Cl2Se4 (charge 0)

Host crystal info
Host material	Ag2Cl2Se4
Layer group	p2_111
Layer group number	9
Band gap (PBE) [eV]	1.340
Band gap (HSE) [eV]	2.421
Host unique ID (C2DB)	2AgClSe2-1

Defect properties
Defect-defect distance [Å]	15.830
Point group	C1

Repeat: 1234   Download: 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

Formation energies and charge transition levels

Transition	Transition energy	Relaxation correction
Ag_Cl (0/1)	0.34	-0.96
Ag_Cl (1/2)	1.24	-0.17
Ag_Cl (-1/-2)	1.40	-0.93
Ag_Cl (0/-1)	1.43	-0.04

Defect formation energy	Value
Ag_Cl (q = 0 @ VBM)	2.61
Ag_Cl (q = 1 @ VBM)	1.31
Ag_Cl (q = 2 @ VBM)	-0.10
Ag_Cl (q = -1 @ VBM)	4.00
Ag_Cl (q = -2 @ VBM)	4.47

Equilibrium energetics: All defects

Cl-poor

Equilibrium properties @ 1000 K	Value
Intrinsic doping type	intrinsic
Fermi level position	0.52 eV
Strength of p-/n-type dopability in percent	62% / 38%
Electron carrier concentration	4.0e+09 cm-2
Hole carrier concentration	1.3e+11 cm-2

Charge state	Eq. concentrations of AgCl [cm-2]
Charge 0	1.1e+01
Charge 1	9.0e+04
Charge 2	2.5e+09
Charge -1	4.5e-04
Charge -2	7.9e-04

Charge state	Eq. concentrations of AgSe [cm-2]
Charge 0	3.3e+10
Charge 1	6.0e+08
Charge -1	2.1e+07
Charge -2	3.6e+04
Charge -3	4.1e+01

Charge state	Eq. concentrations of ClAg [cm-2]
Charge 0	4.2e+07
Charge 1	1.3e+05
Charge -1	6.6e+09
Charge -2	7.8e+10

Charge state	Eq. concentrations of ClSe [cm-2]
Charge 0	1.1e+12
Charge 1	3.5e+10
Charge -1	1.1e+09
Charge -2	1.1e+06
Charge -3	1.2e+03

Charge state	Eq. concentrations of SeAg [cm-2]
Charge 0	6.5e+04
Charge 1	2.6e+04
Charge -1	1.3e+01
Charge -2	2.3e-01

Charge state	Eq. concentrations of SeCl [cm-2]
Charge 0	5.1e+04
Charge 1	1.2e+02
Charge -1	6.8e+00
Charge -2	9.3e-04
Charge -3	7.6e-08

Charge state	Eq. concentrations of VAg [cm-2]
Charge 0	6.9e+06
Charge 1	4.4e+03
Charge 2	5.8e+00
Charge -1	6.2e+09

Charge state	Eq. concentrations of VCl [cm-2]
Charge 0	3.9e+04
Charge 1	9.6e+08
Charge -1	4.2e+00
Charge -2	1.9e-03
Charge -3	4.0e-07

Charge state	Eq. concentrations of VSe [cm-2]
Charge 0	1.6e+11
Charge 1	8.4e+07
Charge 2	1.1e+05
Charge 3	3.2e+02
Charge -1	7.8e+07

Se-poor

Equilibrium properties @ 1000 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	3.4e+09 cm-2
Hole carrier concentration	1.6e+11 cm-2

Charge state	Eq. concentrations of AgCl [cm-2]
Charge 0	2.8e+00
Charge 1	2.7e+04
Charge 2	8.7e+08
Charge -1	9.7e-05
Charge -2	1.4e-04

Charge state	Eq. concentrations of AgSe [cm-2]
Charge 0	6.6e+10
Charge 1	1.4e+09
Charge -1	3.6e+07
Charge -2	5.2e+04
Charge -3	5.0e+01

Charge state	Eq. concentrations of ClAg [cm-2]
Charge 0	1.7e+08
Charge 1	6.1e+05
Charge -1	2.2e+10
Charge -2	2.2e+11

Charge state	Eq. concentrations of ClSe [cm-2]
Charge 0	8.5e+12
Charge 1	3.3e+11
Charge -1	7.1e+09
Charge -2	6.3e+06
Charge -3	5.7e+03

Charge state	Eq. concentrations of SeAg [cm-2]
Charge 0	3.3e+04
Charge 1	1.5e+04
Charge -1	5.7e+00
Charge -2	8.3e-02

Charge state	Eq. concentrations of SeCl [cm-2]
Charge 0	6.5e+03
Charge 1	1.8e+01
Charge -1	7.3e-01
Charge -2	8.5e-05
Charge -3	5.9e-09

Charge state	Eq. concentrations of VAg [cm-2]
Charge 0	6.9e+06
Charge 1	5.2e+03
Charge 2	8.0e+00
Charge -1	5.3e+09

Charge state	Eq. concentrations of VCl [cm-2]
Charge 0	9.8e+03
Charge 1	2.9e+08
Charge -1	8.9e-01
Charge -2	3.4e-04
Charge -3	6.3e-08

Charge state	Eq. concentrations of VSe [cm-2]
Charge 0	3.2e+11
Charge 1	2.0e+08
Charge 2	3.1e+05
Charge 3	1.0e+03
Charge -1	1.3e+08

Ag-poor

Equilibrium properties @ 1000 K	Value
Intrinsic doping type	intrinsic
Fermi level position	0.46 eV
Strength of p-/n-type dopability in percent	67% / 33%
Electron carrier concentration	1.8e+09 cm-2
Hole carrier concentration	2.9e+11 cm-2

Charge state	Eq. concentrations of AgCl [cm-2]
Charge 0	7.0e-01
Charge 1	1.2e+04
Charge 2	7.4e+08
Charge -1	1.3e-05
Charge -2	1.1e-05

Charge state	Eq. concentrations of AgSe [cm-2]
Charge 0	8.3e+09
Charge 1	3.3e+08
Charge -1	2.5e+06
Charge -2	2.0e+03
Charge -3	1.0e+00

Charge state	Eq. concentrations of ClAg [cm-2]
Charge 0	6.6e+08
Charge 1	4.4e+06
Charge -1	4.8e+10
Charge -2	2.6e+11

Charge state	Eq. concentrations of ClSe [cm-2]
Charge 0	4.3e+12
Charge 1	3.0e+11
Charge -1	2.0e+09
Charge -2	9.4e+05
Charge -3	4.6e+02

Charge state	Eq. concentrations of SeAg [cm-2]
Charge 0	2.6e+05
Charge 1	2.2e+05
Charge -1	2.5e+01
Charge -2	1.9e-01

Charge state	Eq. concentrations of SeCl [cm-2]
Charge 0	1.3e+04
Charge 1	6.8e+01
Charge -1	7.9e-01
Charge -2	5.0e-05
Charge -3	1.9e-09

Charge state	Eq. concentrations of VAg [cm-2]
Charge 0	2.7e+07
Charge 1	3.8e+04
Charge 2	1.1e+02
Charge -1	1.1e+10

Charge state	Eq. concentrations of VCl [cm-2]
Charge 0	9.8e+03
Charge 1	5.3e+08
Charge -1	4.9e-01
Charge -2	1.0e-04
Charge -3	1.0e-08

Charge state	Eq. concentrations of VSe [cm-2]
Charge 0	1.6e+11
Charge 1	1.8e+08
Charge 2	5.2e+05
Charge 3	3.2e+03
Charge -1	3.6e+07