v_Br in Ag2Br2Se4 (charge 0)

Host crystal info
Host material	Ag2Br2Se4
Layer group	P1
Point group	1
Heat of formation [eV/atom]	-0.184
Band gap (PBE) [eV]	1.237
Band gap (HSE) [eV]	2.262
C2DB link	Ag2Br2Se4-c7e3d505588c

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

Transition	Transition energy	Relaxation correction
v_Br (0/1)	1.10	-0.14
v_Br (-1/-2)	1.12	-0.17
v_Br (-2/-3)	1.17	0.00
v_Br (0/-1)	1.30	-0.15

Defect formation energy	Value
v_Br (q = 0 @ VBM)	1.72
v_Br (q = 1 @ VBM)	0.49
v_Br (q = -1 @ VBM)	2.88
v_Br (q = -2 @ VBM)	3.83
v_Br (q = -3 @ VBM)	5.01

Equilibrium energetics: All defects

Br-poor

Br-poor

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

Se-poor

Se-poor

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

Ag-poor

Ag-poor

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

One-electron defect states

Orbitals in spin channel 0	Energy
HOMO	-4.81 eV
HOMO — 1	-5.90 eV

Orbitals in spin channel 1	Energy
HOMO	-4.81 eV
HOMO — 1	-5.90 eV

Kohn—Sham HOMO—LUMO gap	Value
Spin 0	0.07 eV
Spin 1	0.07 eV