journal article·2020-11-04

Compositional Engineering Study of Lead-Free Hybrid Perovskites for Solar Cell Applications

Roshan Ali, Zhen-Gang Zhu, Qing-Bo Yan, Qing-Rong Zheng, Gang Su, Amel Laref, Chaudry Sajed Saraj, Chunlei Guo

ACS Applied Materials & Interfaces· Volume 12· Issue 44
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Abstract

Hybrid organic-inorganic perovskite solar cells (HOIPs), especially CH3NH3PbI3 (MAPbI3), have received tremendous attention due to their excellent power conversion efficiency (25.2%). However, two fundamental hurdles, long-term stability and lead (Pb) toxicity, prevent HOIPs from practical applications in the solar industry. To overcome these issues, compositional engineering has been used to modify cations at A- and B-sites and anions at the X-site in the general form ABX3. In this work, we used the density functional theory (DFT) to incorporate Rb, Cs, and FA at the A-site to minimize the volatile nature of MA, while the highly stable Ca2+ and Sr2+ were mixed with the less stable Ge2+ and Sn2+ at the B-site to obtain a Pb-free perovskite. To further enhance the stability, we mixed the X-site anions (I/Br). Through this approach, we introduced 20 new perovskite species to the lead-free perovskite family and 7 to the lead-containing perovskite family. The molecular dynamic (MD) simulations, enthalpy formation, and tolerance and octahedral factor study confirm that all of the perovskite alloys we introduced here are as stable as pristine MAPbI3. All Pb-free perovskites have suitable and direct band gaps (1.42-1.77 eV) at the Γ-point, which are highly desirable for solar cell applications. Most of our Pb-free perovskites have smaller effective masses and exciton binding energies. Finally, we show that the introduced perovskites have high absorption coefficients (105 cm-1) and strong absorption efficiencies (above 90%) in a wide spectral range (300-1200 nm), reinforcing their significant potential applications. This study provides a new way of searching for stable lead-free perovskites for sustainable and green energy applications.
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Research context

OpenAlex topics: Perovskite Materials and Applications · Chalcogenide Semiconductor Thin Films · Conducting polymers and applications

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

Affiliations

School of Electronic, Electrical and Communication Engineering, University of Chinese Academy of Sciences, Beijing 100049, China

Theoretical Condensed Matter Physics and Computational Materials Physics Laboratory, School of Physical Sciences, University of Chinese Academy of Sciences, Beijing 100049, China

The Guo Photonics Laboratory, Changchun Institute of Optics, Fine Mechanics, and Physics, Chinese Academy of Sciences, Changchun 130033, China

CAS Center for Excellence in Topological Quantum Computation, University of Chinese Academy of Sciences, Beijing 100190, China

College of Materials Science and Opto-Electronic Technology, University of Chinese Academy of Sciences, Beijing 100049, China

Kavli Institute for Theoretical Sciences, University of Chinese Academy of Sciences, Beijing 100190, China

Department of Physics and Astronomy, College of Science, King Saud University, Riyadh 11451, Saudi Arabia

The Institute of Optics, University of Rochester, Rochester, New York 14627, United States

Funding

National Natural Science Foundation of China · Research Centre of the Female Scientific and Medi- cal Colleges, Deanship of Scientific Research, King Saud University. · The strategic priority research program of CAS · National Key R&D Program of China · Jilin Science and Technolo- gy Department Project · The Key Pro- gram of the International Partnership Program of CAS · Fundamental Research Fund- s for the Central Universities · Beijing Municipal Science and Technology Commission · K.C.Wong Education Foundation · CAS-TWAS president?s fellowship programme

References (86)

Show source-provided references
1. NREL. Best Research-Cell Efficiencies. https://www.nrel.gov/pv/assets/pdfs/best-research-cell-efficiencies.20190802.pdf (accessed Dec 2019).
2. 10.1021/jz500279b10.1021/jz500279b ↗
3. 10.1038/ncomms458610.1038/ncomms4586 ↗
4. 10.1002/adma.20130517210.1002/adma.201305172 ↗
5. 10.1126/science.124398210.1126/science.1243982 ↗
6. 10.1557/mrc.2015.2610.1557/mrc.2015.26 ↗
7. 10.1002/ange.20140974010.1002/ange.201409740 ↗
8. 10.1039/C4EE03907F10.1039/C4EE03907F ↗
9. 10.1126/science.124316710.1126/science.1243167 ↗
10. 10.1039/C6CC06475B10.1039/C6CC06475B ↗
11. 10.1039/C4EE01546K10.1039/C4EE01546K ↗
12. 10.1038/nnano.2014.14910.1038/nnano.2014.149 ↗
13. 10.1038/nmat427110.1038/nmat4271 ↗
14. 10.1038/ncomms640410.1038/ncomms6404 ↗
15. 10.1002/adma.20140227110.1002/adma.201402271 ↗
16. 10.1039/C6EE02016J10.1039/C6EE02016J ↗
17. 10.1002/anie.20130936110.1002/anie.201309361 ↗
18. 10.1002/aenm.20150131010.1002/aenm.201501310 ↗
19. 10.1126/science.aad584510.1126/science.aad5845 ↗
20. 10.1126/science.aah555710.1126/science.aah5557 ↗
21. 10.1039/C5EE03874J10.1039/C5EE03874J ↗
22. 10.1002/aenm.20150047710.1002/aenm.201500477 ↗
23. 10.1002/adma.20140113710.1002/adma.201401137 ↗
24. 10.1038/nature1413310.1038/nature14133 ↗
25. 10.1038/nenergy.2016.14210.1038/nenergy.2016.142 ↗
26. 10.1021/nl400349b10.1021/nl400349b ↗
27. 10.1021/acs.chemmater.7b0403610.1021/acs.chemmater.7b04036 ↗
28. 10.1126/science.aaa927210.1126/science.aaa9272 ↗
29. 10.1038/nenergy.2017.13510.1038/nenergy.2017.135 ↗
30. 10.1126/science.aat358310.1126/science.aat3583 ↗
31. 10.1021/acsami.7b1394710.1021/acsami.7b13947 ↗
32. 10.1007/BF0150752710.1007/BF01507527 ↗
33. 10.1002/adma.20160096910.1002/adma.201600969 ↗
34. 10.1002/adma.20160269610.1002/adma.201602696 ↗
35. 10.1126/science.aaf971710.1126/science.aaf9717 ↗
36. 10.1039/C6EE03201J10.1039/C6EE03201J ↗
37. 10.1039/C8TA01490F10.1039/C8TA01490F ↗
38. 10.1021/acsenergylett.7b0119710.1021/acsenergylett.7b01197 ↗
39. 10.1021/jacs.6b1073410.1021/jacs.6b10734 ↗
40. 10.1021/jacs.7b0181510.1021/jacs.7b01815 ↗
41. 10.1021/ic401215x10.1021/ic401215x ↗
42. 10.1038/srep0446710.1038/srep04467 ↗
43. 10.1039/C5TA00190K10.1039/C5TA00190K ↗
44. 10.1002/aenm.20180313510.1002/aenm.201803135 ↗
45. 10.1021/ja503325910.1021/ja5033259 ↗
46. 10.1039/C5TA01246E10.1039/C5TA01246E ↗
47. 10.1021/acs.nanolett.8b0070110.1021/acs.nanolett.8b00701 ↗
48. 10.1039/C6CP02105K10.1039/C6CP02105K ↗
49. 10.1039/C5NR04310G10.1039/C5NR04310G ↗
50. 10.1246/cl.15014310.1246/cl.150143 ↗
51. 10.1021/acsenergylett.7b0075110.1021/acsenergylett.7b00751 ↗
52. 10.1002/adma.20160301610.1002/adma.201603016 ↗
53. 10.1002/adem.20030056710.1002/adem.200300567 ↗
54. 10.1016/0927-0256(96)00008-010.1016/0927-0256(96)00008-0 ↗
55. 10.1103/PhysRevLett.77.386510.1103/PhysRevLett.77.3865 ↗
56. 10.1063/1.156406010.1063/1.1564060 ↗
57. 10.1016/j.cpc.2012.08.00210.1016/j.cpc.2012.08.002 ↗
58. 10.1038/nphoton.2014.13410.1038/nphoton.2014.134 ↗
59. 10.1039/C4SC02211D10.1039/C4SC02211D ↗
60. 10.1039/C5SC00961H10.1039/C5SC00961H ↗
61. 10.1107/S056773947600155110.1107/S0567739476001551 ↗
62. 10.1103/PhysRevB.77.23521410.1103/PhysRevB.77.235214 ↗
63. 10.1103/PhysRevB.91.14410710.1103/PhysRevB.91.144107 ↗
64. 10.1038/ncomms675710.1038/ncomms6757 ↗
65. 10.1038/srep0059110.1038/srep00591 ↗
66. 10.1021/cm402919x10.1021/cm402919x ↗
67. 10.1143/JPSJ.63.387010.1143/JPSJ.63.3870 ↗
68. 10.1016/S0038-1098(03)00566-010.1016/S0038-1098(03)00566-0 ↗
69. 10.1021/jz402749f10.1021/jz402749f ↗
70. 10.1021/jacs.7b0640110.1021/jacs.7b06401 ↗
71. 10.1021/acs.chemmater.6b0322110.1021/acs.chemmater.6b03221 ↗
72. 10.1038/nenergy.2017.1810.1038/nenergy.2017.18 ↗
73. 10.1021/acsenergylett.7b0116710.1021/acsenergylett.7b01167 ↗
74. Grundmann M. · 2006
75. 10.1038/nphoton.2014.28410.1038/nphoton.2014.284 ↗
76. 10.1016/0921-4526(94)91130-410.1016/0921-4526(94)91130-4 ↗
77. 10.1016/0022-2313(94)90145-710.1016/0022-2313(94)90145-7 ↗
78. 10.1038/ncomms604910.1038/ncomms6049 ↗
79. 10.1021/acs.jpclett.7b0328610.1021/acs.jpclett.7b03286 ↗
81. 10.1063/1.136815610.1063/1.1368156 ↗
82. 10.1021/acs.jpclett.7b0335310.1021/acs.jpclett.7b03353 ↗
83. 10.1016/j.nima.2006.05.08510.1016/j.nima.2006.05.085 ↗
84. 10.1038/nphoton.2009.6910.1038/nphoton.2009.69 ↗
85. 10.1038/nphoton.2016.4110.1038/nphoton.2016.41 ↗
86. 10.1016/j.solener.2017.10.07410.1016/j.solener.2017.10.074 ↗