Cl_Ag in Ag2Cl2Se4 (charge 0)

Host crystal info
Host material	Ag2Cl2Se4
Layer group	P1
Point group	1
Heat of formation [eV/atom]	-0.237
Band gap (PBE) [eV]	1.340
Band gap (HSE) [eV]	2.421
C2DB link	Ag2Cl2Se4-55e92c5d7b58

Defect properties
Defect-defect distance [Ang]	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 Slater-Janak charge transitions

Transition	Transition energy	Relaxation correction
Cl_Ag (0/1)	-0.04	-0.07
Cl_Ag (0/-1)	0.11	-0.02
Cl_Ag (-1/-2)	0.45	-0.14

Defect formation energy	Value
Cl_Ag (q = 0 @ VBM)	1.06
Cl_Ag (q = 1 @ VBM)	1.04
Cl_Ag (q = -1 @ VBM)	1.15
Cl_Ag (q = -2 @ VBM)	1.46

Equilibrium energetics: All defects

Cl-poor

Cl-poor

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

Se-poor

Se-poor

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

Ag-poor

Ag-poor

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

One-electron defect states

Orbitals in spin channel 0	Energy
LUMO + 1	-4.84 eV
LUMO	-6.05 eV

Orbitals in spin channel 1	Energy
LUMO + 1	-4.84 eV
LUMO	-6.05 eV

Kohn—Sham HOMO—LUMO gap	Value
Spin 0	0.06 eV
Spin 1	0.06 eV