journal article·2017-11-09

First-Principles Screening of Lead-Free Methylammonium Metal Iodine Perovskites for Photovoltaic Application

Lei Jiang, Tao Wu, Lei Sun, Ya-Juan Li, Ai-Long Li, Rui-Feng Lu, Kun Zou, Wei-Qiao Deng

The Journal of Physical Chemistry C· Volume 121· Issue 44
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Abstract

Although organo-halide lead perovskite solar cells have achieved outstanding photovoltaic performance in recent years, environmental concern about lead pollutant limits its large-scale commercialization. To address lead-free organo-halide perovskite materials, here we report first-principles screening of different perovskite materials MAXI 3 with consideration of all possible (27 in total) divalent metal ions. Ten kinds of perovskite structures are obtained with a nonzero bandgap, and the others are metallic. Among them, five kinds of perovskite materials (MAXI 3: X = Pb, Sn, Ge, Cd, Be) have appropriate bandgaps as the light-absorbing material in solar cells, in which MACdI 3 and MABeI 3 are reported for the first time. Various corresponding experiments have been carried out to confirm our theoretical predictions.
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Research context

OpenAlex topics: Perovskite Materials and Applications · Conducting polymers and applications · Solid-state spectroscopy and crystallography

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

State Key Laboratory of Molecular Reaction Dynamics, Dalian National Laboratory for Clean Energy, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, P. R. China

Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, P. R. China

University of Chinese Academy of Sciences, Beijing 100049, P.R. China

State Key Laboratory of Catalysis, Dalian National Laboratory for Clean Energy, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, P. R. China

Hubei Key Laboratory of Natural Products Research and Development, College of Biology and Pharmacy, China Three Gorges University, Yichang 443002, P. R. China

Funding

Ministry of Science and Technology of the People's Republic of China · National Natural Science Foundation of China

References (44)

Show source-provided references
1. 10.1039/C3EE43161D10.1039/C3EE43161D ↗
2. 10.1021/ja809598r10.1021/ja809598r ↗
3. 10.1038/nature1250910.1038/nature12509 ↗
4. 10.1126/science.122860410.1126/science.1228604 ↗
5. 10.1038/nature1234010.1038/nature12340 ↗
6. 10.1038/nphoton.2013.8010.1038/nphoton.2013.80 ↗
7. 10.1126/science.124316710.1126/science.1243167 ↗
8. 10.1002/aenm.20150253610.1002/aenm.201502536 ↗
9. 10.1038/nmat391110.1038/nmat3911 ↗
10. 10.1038/nmat401410.1038/nmat4014 ↗
11. 10.1126/science.aaa927210.1126/science.aaa9272 ↗
12. 10.1002/adma.20150259710.1002/adma.201502597 ↗
13. 10.1039/C5EE02155C10.1039/C5EE02155C ↗
14. 10.1039/C6TA08992E10.1039/C6TA08992E ↗
15. 10.1126/science.aaa576010.1126/science.aaa5760 ↗
16. 10.1038/ncomms838310.1038/ncomms8383 ↗
17. 10.1039/c0dt01601b10.1039/c0dt01601b ↗
18. 10.1038/nnano.2014.14910.1038/nnano.2014.149 ↗
19. 10.1038/nphoton.2014.8210.1038/nphoton.2014.82 ↗
20. 10.1002/adma.20140199110.1002/adma.201401991 ↗
21. 10.1039/C4EE01076K10.1039/C4EE01076K ↗
22. 10.1021/jacs.5b0102510.1021/jacs.5b01025 ↗
23. 10.1021/jacs.5b1329410.1021/jacs.5b13294 ↗
24. 10.1021/acs.jpclett.6b0037610.1021/acs.jpclett.6b00376 ↗
25. 10.1039/C6MH00053C10.1039/C6MH00053C ↗
26. 10.1021/acs.chemmater.5b0423110.1021/acs.chemmater.5b04231 ↗
27. 10.1039/C5TC04172D10.1039/C5TC04172D ↗
28. 10.1021/acs.jpcc.5b1184510.1021/acs.jpcc.5b11845 ↗
29. 10.1038/srep1274610.1038/srep12746 ↗
30. 10.1038/srep1996810.1038/srep19968 ↗
31. 10.1103/PhysRevB.82.11510610.1103/PhysRevB.82.115106 ↗
32. 10.1103/PhysRevB.54.1116910.1103/PhysRevB.54.11169 ↗
33. 10.1016/0927-0256(96)00008-010.1016/0927-0256(96)00008-0 ↗
34. 10.1103/PhysRevB.50.1795310.1103/PhysRevB.50.17953 ↗
35. 10.1103/PhysRevLett.77.386510.1103/PhysRevLett.77.3865 ↗
36. 10.1002/qua.56028084610.1002/qua.560280846 ↗
37. 10.1103/PhysRevB.71.03510910.1103/PhysRevB.71.035109 ↗
38. 10.1088/0953-8984/22/25/25320210.1088/0953-8984/22/25/253202 ↗
39. 10.1103/PhysRevA.51.194410.1103/PhysRevA.51.1944 ↗
40. 10.1103/PhysRevB.82.11510610.1103/PhysRevB.82.115106 ↗
41. 10.1063/1.489349510.1063/1.4893495 ↗
42. 10.1038/srep0446710.1038/srep04467 ↗
43. 10.1002/aelm.20150008910.1002/aelm.201500089 ↗
44. 10.1039/C5NR05337D10.1039/C5NR05337D ↗