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 |
Transition | Transition energy | Relaxation correction |
---|---|---|
Se_Cl (0/1) | -0.03 | -0.03 |
Se_Cl (0/-1) | 1.32 | -0.03 |
Se_Cl (-2/-3) | 1.33 | 0.00 |
Se_Cl (-1/-2) | 1.34 | -0.05 |
Defect formation energy | Value |
---|---|
Se_Cl (q = 0 @ VBM) | 1.88 |
Se_Cl (q = 1 @ VBM) | 1.88 |
Se_Cl (q = -1 @ VBM) | 3.17 |
Se_Cl (q = -2 @ VBM) | 4.46 |
Se_Cl (q = -3 @ VBM) | 5.79 |
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 |
Orbitals in spin channel 0 | Energy |
---|---|
HOMO | -6.05 eV |
Orbitals in spin channel 1 | Energy |
---|---|
LUMO | -6.03 eV |
Kohn—Sham HOMO—LUMO gap | Value |
---|---|
Spin 0 | 1.28 eV |
Spin 1 | 0.08 eV |