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The effect of divalent europium doping on stability and electronic properties of CH 3 NH 3 PbI 3 : a theoretical investigation
Applied Physics Express ( IF 2.3 ) Pub Date : 2020-09-09 , DOI: 10.35848/1882-0786/abb3d7
Diwen Liu 1 , Rongjian Sa 2 , Zuju Ma 3
Affiliation  

In the present study, we have investigated the effect of Eu 2+ doping on the stability and electronic properties of MAPbI 3 based on first-principles calculations. Our calculated results indicate that Eu doping is a good strategy to improve the structural stability of MAPbI 3 . The predicted band gaps for the Eu-doped MAPbI 3 are in the range of 1.5–2.8 eV. A direct-to-indirect band gap transition is observed for the Eu-doped perovskite systems. MAPb 0.75 Eu 0.25 I 3 and MAPb 0.50 Eu 0.50 I 3 are potential candidate materials for applications in single-junction solar cells, and the content of the toxic element Pb can be further reduced to a certain extent.

中文翻译:

二价euro掺杂对CH 3 NH 3 PbI 3稳定性和电子性能的影响:理论研究

在本研究中,我们基于第一性原理计算研究了Eu 2+掺杂对MAPbI 3稳定性和电子性质的影响。我们的计算结果表明,Eu掺杂是提高MAPbI 3结构稳定性的良好策略。Eu掺杂的MAPbI 3的预测带隙在1.5–2.8 eV的范围内。对于掺Eu的钙钛矿体系观察到直接到间接的带隙跃迁。MAPb 0.75 Eu 0.25 I 3和MAPb 0.50 Eu 0.50 I 3是用于单结太阳能电池的潜在候选材料,有毒元素Pb的含量可以进一步降低到一定程度。
更新日期:2020-09-10
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