Face

Surface energy (J/m2)

Work function (eV)

Reference

(0001)-Zn

1.64

5.568

LDA

This work

2.08

5.713

GGA-PBE

5.1

[71]

4.08

[72]

3.7

[73]

3.7

[74]

3.15

[75]

2.0

[76]

2.25

[77]

(000-1)-O

1.68

5.60

LDA

This work

2.04

5.79

GGA-PBE

6.0

[73]

4.85

[75]

4.8

[71]

4.5

[74]

2.04

[77]

(0001)-Cu

0.69

5.74

LDA

This work

0.78

5.23

GGA-PBE

4.58

[78]

4.84

[79]

0.71

[80]

(0001)-O

1.35

6.43

LDA

This work

1.72

6.28

GGA-PBE

1.63

[78]