Electrically Benign Defect Behavior in Zinc Tin Nitride Revealed from First Principles
Electrically Benign Defect Behavior in Zinc Tin Nitride Revealed from First Principles
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DOI：
10.1103/physrevapplied.10.011001
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发表时间：
2018-04
期刊：
影响因子：
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通讯作者：
N. Tsunoda;Y. Kumagai;Akira Takahashi;F. Oba
中科院分区：
文献类型：
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作者：
N. Tsunoda;Y. Kumagai;Akira Takahashi;F. Oba
氮化锌锡（ZnSnN2）作为一种无毒、地球资源丰富的光吸收剂，正引起人们越来越多的兴趣。ZnSnN2中的载流子输运以及因此电池性能受到作为载流子复合中心的深能级点缺陷的强烈影响。在这项研究中，ZnSnN2中的点缺陷重新审视仔细的第一性原理建模的基础上，最近的实验和理论研究结果。结果表明，ZnSnN2不具有低能量的缺陷与深层次的，在以前报道的结果相反。因此，ZnSnN2作为光吸收材料比以前认为的更有前途。
Zinc tin nitride (ZnSnN2) is attracting growing interest as a non-toxic and earth-abundant photoabsorber for thin-film photovoltaics. Carrier transport in ZnSnN2 and consequently cell performance are strongly affected by point defects with deep levels acting as carrier recombination centers. In this study, the point defects in ZnSnN2 are revisited by careful first-principles modeling based on recent experimental and theoretical findings. It is shown that ZnSnN2 does not have low-energy defects with deep levels, in contrast to previously reported results. Therefore, ZnSnN2 is more promising as a photoabsorber material than formerly considered.