层错和反位畴界对四元锌黄锡石半导体导带边的反作用
Opposing effects of stacking faults and antisite domain boundaries on the conduction band edge in kesterite quaternary semiconductors
摘要：
我们研究了锡碲酸盐结构半导体Cu $_2$ ZnS $_4$（CZTS）和Cu $_2$ ZnSnSe $_4$（CZTSe）的稳定性和包括反位畴界和层错在内的扩展缺陷的电子结构。我们的混合密度泛函理论计算表明，在CZTS和CZTSe的堆垛层错诱导一个更高的导带边比体对应物，因此堆垛层错作为电子势垒。然而，随着导带边缘的能量降低，反位畴边界积累电子，具有相反的作用。建立了一个伊辛模型来解释堆垛层错的稳定性，表明在硒化物的情况下，最近邻相互作用更强。
英文摘要：
We investigated stability and the electronic structure of extended defects including anti-site domain boundaries and stacking faults in the kesterite-structured semiconductors, Cu$_2$ZnSnS$_4$ (CZTS) and Cu$_2$ZnSnSe$_4$ (CZTSe). Our hybrid density functional theory calculations show that stacking faults in CZTS and CZTSe induce a higher conduction band edge than the bulk counterparts, and thus the stacking faults act as electron barriers. Antisite domain boundaries, however, accumulate electrons as the conduction band edge is reduced in energy, having an opposite role. An Ising model was constructed to account for the stability of stacking faults, which shows the nearest neighbour interaction is stronger in the case of the selenide.
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