Table 1 Formation energy (in eV) of the Cl-related defects in CdTe under study. The Fermi energy is set at the valence band maximum. Lower values for the formation energy, in general less than 1 eV, indicates the most likely defects to be found.

From: Self-compensation in chlorine-doped CdTe

Defect

ΔHf (Te rich)

ΔHf (Cd rich)

(ClTe)1+

−0.07

−0.65

(ClTe)0

1.22

0.63

(ClCd)1−

2.92

4.68

(ClCd)0

2.82

4.57

[(ClTe-VCd) (Cs)]1+

1.11

1.70

[(ClTe-VCd) (Cs)]0

2.42

3.00

[(ClTe-VCd) (C3v)]1−

1.78

2.36

[(ClTe-VCd) (C3v)]0

1.68

2.27

[(2ClTe-VCd) (d)]2+

0.71

0.71

[(2ClTe-VCd) (d)]1+

1.81

1.81

[(2ClTe-VCd) (d)]0

3.06

3.06

[(2ClTe-VCd)]0

0.90

0.90

(TeCd)2+

0.53

2.87

(TeCd)0

1.29

3.63

(ClTe-TeCd)1+

0.46

2.21

(ClTe-TeCd)0

1.82

3.57

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