Abstract
The valance band offset ΔEv for the CdS/Cu2ZnSnS4 heterojunction is obtained on the basis of the first-principles pseudopotential method. Cu2ZnSnS4 is considered to crystallize in the kesterite structure. The total density of states and the local density of states for each atoms are calculated for the CdS(001)/Cu2ZnSnS4(001) supercell. There are two inequivalent interfaces between CdS and Cu2ZnSnS4 in the supercell, and different values of ΔEv are obtained for them, i.e., ΔEv1 = 1.1 eV and ΔEv2 = 1.6 eV. The corresponding conduction band offsets ΔEc are ΔEc1 = 0.2 eV and ΔEc2 = 0.7 eV with the conduction band minimum of Cu2ZnSnS4 higher than that of CdS.
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