Se_Br in Ag2Br2Se4 (charge 0)

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

Repeat: 1234   Download: 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

Formation energies and charge transition levels

Transition	Transition energy	Relaxation correction
Se_Br (0/1)	-0.09	-0.02
Se_Br (0/-1)	1.20	-0.03
Se_Br (-1/-2)	1.22	-0.03
Se_Br (-2/-3)	1.23	0.00

Defect formation energy	Value
Se_Br (q = 0 @ VBM)	1.60
Se_Br (q = 1 @ VBM)	1.66
Se_Br (q = -1 @ VBM)	2.77
Se_Br (q = -2 @ VBM)	3.97
Se_Br (q = -3 @ VBM)	5.19

Equilibrium energetics: All defects

Br-poor

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

Se-poor

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

Ag-poor

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