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First-Principles Insights on Intrinsic Stability and Electronic Properties of Cu2ZnGeS4 Surface
Journal of Electronic Materials ( IF 2.2 ) Pub Date : 2022-08-28 , DOI: 10.1007/s11664-022-09866-3
Peng Xu , Fuxiang Liu

Cu2ZnGeS4 is a promising semiconductor that has potentially wide applications. Intrinsic stability and electronic properties of the Cu2ZnGeS4 surface are investigated in this work. The surfaces are stabilized by defects that are found to show diverse physics from that of the bulk. Under Cu-rich conditions, the acceptor-like Cu-enriched and Zn-deficient defects dominate both in the bulk and on the surface. However, under Cu-poor conditions, acceptor-like Cu-deficient defects dominate in the bulk, whereas donor-like Cu-deficient and Zn-enriched defects dominate on the surface. Therefore, an n-p type inversion occurs at the area between the bulk and surface. Moreover, among the possible surface con

figurations, only the 2ZnCu (\(\overline{112}\)) surface does not generate surface states in the band gap. Hence, the Cu-poor condition is proposed if Cu2ZnGeS4 acts as a solar cell material. The results can also be generalized to other quaternary chalcogenides.



中文翻译:

Cu2ZnGeS4表面本征稳定性和电子特性的第一性原理研究

Cu 2 ZnGeS 4是一种具有潜在广泛应用前景的半导体。在这项工作中研究了Cu 2 ZnGeS 4表面的本征稳定性和电子特性。表面被发现显示出与大块不同的物理特性的缺陷所稳定。在富铜条件下,受主状富铜和缺锌缺陷在主体和表面上均占主导地位。然而,在贫铜条件下,受主状的缺铜缺陷在体块中占主导地位,而施主状的缺铜和富锌缺陷在表面上占主导地位。因此,在体和表面之间的区域会发生np型反转。此外,在可能的表面骗局中

如图所示,只有 2Zn Cu ( \(\overline{112}\) ) 表面不会在带隙中产生表面态。因此,如果Cu 2 ZnGeS 4用作太阳能电池材料,则提出了Cu贫乏条件。结果也可以推广到其他季硫属元素化物。

更新日期:2022-08-29
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