Influence of Secondary Phases in Kesterite-Cu₂ZnSnS₄ Absorber Material Based on the First Principles Calculation

Table 1

Valence band offsets (eV) at each interface and the total energies (meV/atom) for six supercells with different interface layer atoms. The interface between CTS and CZTS is interface 1, interface between CZTS and ZnS is interface 2, and interface between ZnS and CTS is interface 3.

	CTS-CZTS	CZTS-ZnS	ZnS-CTS
	Interface 1	Interface 2	Interface 3
(1)	(Sn, Cu)-(Zn, Cu)	(Sn, Cu)-(Zn, Zn)	(Zn, Zn)-(Cu, Cu)	0.5	0.3	0.8	14.4
(2)	(Sn, Cu)-(Sn, Cu)	(Zn, Cu)-(Zn, Zn)	(Zn, Zn)-(Cu, Cu)	−0.1	0.1	0	27.9
(3)	(Sn, Cu)-(Zn, Cu)	(Sn, Cu)-(Zn, Zn)	(Zn, Zn)-(Sn, Cu)	0.4	1.4	1.8	0
(4)	(Sn, Cu)-(Sn, Cu)	(Zn, Cu)-(Zn, Zn)	(Zn, Zn)-(Sn, Cu)	0.1	0.8	0.9	5.2
(5)	(Cu, Cu)-(Zn, Cu)	(Sn, Cu)-(Zn, Zn)	(Zn, Zn)-(Sn, Cu)	0	1.8	1.8	27.7
(6)	(Cu, Cu)-(Sn, Cu)	(Zn, Cu)-(Zn, Zn)	(Zn, Zn)-(Sn, Cu)	−0.2	0.8	0.6	13.2