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We investigated stability and the electronic structure of extended defectsincluding anti-site domain boundaries and stacking faults in thekesterite-structured semiconductors, Cu$_2$ZnSnS$_4$ (CZTS) andCu$_2$ZnSnSe$_4$ (CZTSe). Our hybrid density functional theory calculationsshow that stacking faults in CZTS and CZTSe induce a higher conduction bandedge than the bulk counterparts, and thus the stacking faults act as electronbarriers. Antisite domain boundaries, however, accumulate electrons as theconduction band edge is reduced in energy, having an opposite role. An Isingmodel was constructed to account for the stability of stacking faults, whichshows the nearest neighbour interaction is stronger in the case of theselenide.

Opposing effects of stacking faults and antisite domain boundaries on the conduction band edge in kesterite quaternary semiconductors