Organic Inorganic Hybrid Double Perovskite (OIHDP) (MA)₂KBiCl₆ is an alternative material greatly potential for CH₃NH₃PbCl₃. We have made a report of the narrow and long pentahedral region of (MA)₂KBiCl_6, which is stably according to chemically potential calculation by the first principles method. It is also found that a deep acceptor defect V_MA could be easily formed in such kind of (MA)₂KBiCl₆, leading to the tendency of intrinsic p-type conductivity. A deep donor defect Bi_MA is obviously suppressed under a Cl-rich growth environment, and a deep acceptor defect Cl_MA is more likely to be produced with Cl-poor conditions. These results indicate that an increased abundance of Cl elements is going firmly with a reduced generation of Bi_MA, while the subsequent situation is that defects in Cl_MA are easier to be made than those in V_MA. A great richness of Cl is necessary for an achieved effect of the inhibited deep defect Bi_MA, only through which the degraded photoelectric performance caused by deep defects could be avoided. Moreover, combination with the former experimental results, we found that the richness of Cl (halide ion) is necessary for an achieved good performance of solar cell devices.

有机无机杂化双钙钛矿（OIHDP）（MA）₂ KBiCl ₆是替代材料，对CH ₃ NH ₃ PbCl ₃具有很大的潜力。我们已经报告了（MA）₂ KBiCl ₆的狭窄和长的五面体区域，根据第一原理方法化学势计算得出的结果稳定。还发现在这样的（MA）₂ KBiCl _6中容易形成深的受体缺陷V _MA，从而导致固有的p型导电性的趋势。深供体缺损Bi _MA在富含Cl的生长环境中，明显抑制了Sb的生成，并且在Cl贫乏的条件下更容易产生深受体缺陷Cl _MA。这些结果表明，随着Bi _MA生成量的减少，Cl元素的丰度正在稳步提高，而随后的情况是Cl _MA中的缺陷比V _MA中的缺陷更容易制造。为了达到抑制深部缺陷Bi _MA的效果，需要大量的Cl，只有这样，才能避免由深缺陷引起的光电性能下降。此外，结合以前的实验结果，我们发现Cl（卤离子）的丰富度对于实现太阳能电池器件的良好性能是必要的。