First principles investigation about interference effects of electronic and optical properties of inorganic and lead-free perovskite Cs3Bi2X9 (X=Cl, Br, I)
- Corresponding author: Jianwei WEI, redskywei@cqut.edu.cn
Citation: Cheng PENG, Jianwei WEI, Yating CHEN, Nan HU, Hui ZENG. First principles investigation about interference effects of electronic and optical properties of inorganic and lead-free perovskite Cs3Bi2X9 (X=Cl, Br, I)[J]. Chinese Journal of Inorganic Chemistry, ;2024, 40(3): 555-560. doi: 10.11862/CJIC.20230282
Ma C Q, Shen D, Ng T W, Lo M F, Lee C S. 2D perovskites with short interlayer distance for high-performance solar cell application[J]. Adv. Mater., 2018,30(22):2-7.
Liu M Y, Niu J, Zhang Z P, Dou M L, Wang F. Potassium compound-assistant synthesis of multi-heteroatom doped ultrathin porous carbon nanosheets for high-performance supercapacitors[J]. Nano Energy, 2018,51(6):366-372.
Hoke E T, Slotcavage D J, Dohner E R, Bowring A R, Karunadasa H I, McGehee M D. Reversible photo-induced trap formation in mixed-halide hybrid perovskites for photovoltaics[J]. Chem. Sci., 2015,6(1):613-617. doi: 10.1039/C4SC03141E
Liao P Z, Zhao X J, Li G L, Shen Y, Wang M K. A new method for fitting current-voltage curves of planar heterojunction perovskite solar cells[J]. Nano-Micro Lett., 2018,10(1):1-8. doi: 10.1007/s40820-017-0154-4
Li Y F, Yang C Y, Guo W S, Duan T W, Zhou Z M, Zhou Y Y. All-inorganic perovskite solar cells featuring mixed group ⅣA cations[J]. Nanoscale, 2023,15:7249-7260. doi: 10.1039/D3NR00133D
Jeong J, Kim M, Seo J, Lu H, Ahlawat P, Mishra A, Yang Y, Hope M A, Eickemeyer F T, Kim M, Yoon Y J, Choi I W, Darwich B P, Choi S J, Jo Y, Lee J H, Walker B, Zakeeruddin S M, Emsley L, Rothlisberger U, Hagfeldt A, Kim D S, Grätzel M, Kim J Y. Pseudo-halide anion engineering for α-FAPbI3 perovskite solar cells[J]. Nature, 2021,592(7854):381-385. doi: 10.1038/s41586-021-03406-5
Yang Y, Yang M J, Li Z, Crisp R, Zhu K, Beard M C. Comparison of recombination dynamics in CH3NH3PbBr3 and CH3NH3PbI3 perovskite films: Influence of exciton binding energy[J]. J. Phys. Chem. Lett., 2015,6(23):4688-4692. doi: 10.1021/acs.jpclett.5b02290
Chouhan A S, Jasti N P, Avasthi S. Effect of interface defect density on performance of perovskite solar cell: Correlation of simulation and experiment[J]. Mater. Lett., 2018,221:150-153. doi: 10.1016/j.matlet.2018.03.095
Wong A B, Bekenstein Y, Kang J, Kley C S, Kim D, Gibson N A, Zhang D, Yu Y, Leone S R, Wang L W, Alivisatos A P, Yang P. Strongly quantum confined colloidal cesium tin iodide perovskite nanoplates: Lessons for reducing defect density and improving stability[J]. Nano Lett., 2018,18(3):2060-2066. doi: 10.1021/acs.nanolett.8b00077
Lim J W, Wang H, Choi C H, Kwon H, Quan L N, Park W T, Noh Y Y, Kim D H. Self-powered reduced-dimensionality perovskite photodiodes with controlled crystalline phase and improved stability[J]. Nano Energy, 2019,57:761-770. doi: 10.1016/j.nanoen.2018.12.068
El-Henawey M I, Gebhardt R S, El-Tonsy M M, Chaudhary S. Organic solvent vapor treatment of lead iodide layers in the two-step sequential deposition of CH3NH3PbI3-based perovskite solar cells[J]. J. Mater. Chem. A, 2016,4(5):1947-1952. doi: 10.1039/C5TA08656F
Jeon N J, Noh J H, Yang W S, Kim Y C, Ryu S, Seo J, Seok S Il. Compositional engineering of perovskite materials for high-performance solar cells[J]. Nature, 2015,517(7535):476-480. doi: 10.1038/nature14133
Hamill J C, Schwartz J, Loo Y L. Influence of solvent coordination on hybrid organic-inorganic perovskite formation[J]. ACS Energy Lett., 2018,3(1):92-97. doi: 10.1021/acsenergylett.7b01057
Duruibe J O, Ogwuegbu M O C, Egwurugwu J N. Heavy metal pollution and human biotoxic effects[J]. J. Phys. Sci., 2007,2(5):112-118.
Wang X T, Zhang T Y, Lou Y B, Zhao Y X. All-inorganic lead-free perovskites for optoelectronic applications[J]. Mater. Chem. Front., 2019,3(3):365-375. doi: 10.1039/C8QM00611C
Li B, Fu L, Li S, Li H, Pan L, Wang L, Chang B H, Yin L W. Pathways toward high-performance inorganic perovskite solar cells: Challenges and strategies[J]. J. Mater. Chem. A, 2019,7(36):20494-20518. doi: 10.1039/C9TA04114A
Liang J, Wang C X, Wang Y R, Xu Z R, Lu Z P, Ma Y, Zhu H F, Hu Y, Xiao C C, Yi X, Zhu G Y, Lv H L, Ma L B, Chen T, Tie Z, Jin Z, Liu J. All-inorganic perovskite solar cells[J]. J. Am. Chem. Soc., 2016,138(49):15829-15832. doi: 10.1021/jacs.6b10227
Ouedraogo N A N, Chen Y C, Xiao Y Y, Meng Q, Han C B, Yan H, Zhang Y Z. Stability of all-inorganic perovskite solar cells[J]. Nano Energy, 2020,67104249. doi: 10.1016/j.nanoen.2019.104249
WANG Y Y, ZHANG Y Z, WEI J W, MA Z W, ZENG H, ZHAO M, YANG C. First principles calculation on photoelectric properties of Cs2TiBr6 by substitution doping with Cl and Pd[J]. Chinese J. Inorg. Chem., 2022,38(5):884-890.
Wen X M, Wang Q, Li W, Li Y Y, Cheng S L, Wang J K, Kurosawa S, Wu Y T. Synthesis and characterization of all-inorganic perovskite cseubr3 single-crystal scintillator[J]. Phys. Status Solidi-Rapid Res. Lett., 2023,17(3)2200341. doi: 10.1002/pssr.202200341
Kokalj A. XCrySDen-A new program for displaying crystalline structures and electron densities[J]. J. Mol. Graph. Model., 1999,17(3/4):176-179.
Park B W, Philippe B, Zhang X L, Rensmo H, Boschloo G, Johansson E M J. Bismuth based hybrid perovskites A3Bi2I9 (A: methylammonium or cesium) for solar cell application[J]. Adv. Mater., 2015,27(43):6806-6813. doi: 10.1002/adma.201501978
Bass K K, Estergreen L, Savory C N, Buckeridge J, Scanlon D O, Djurovich P I, Bradforth S E, Thompson M E, Melot B C. Vibronic structure in room temperature photoluminescence of the halide perovskite Cs3Bi2Br9[J]. Inorg. Chem., 2017,56(1):42-45. doi: 10.1021/acs.inorgchem.6b01571
Soler J M, Artacho E, Gale J D, García A, Junquera J, Ordejón P, Sánchez-Portal D. The SIESTA method for ab initio order-N materials simulation[J]. J. Phys.-Condes. Matter, 2002,14(11):2745-2779. doi: 10.1088/0953-8984/14/11/302
Ordejón P, Artacho E, Soler J M. Self-consistent order-N density-functional calculations for very large systems[J]. Phys. Rev. B, 1996,53(16):R10441-R10444. doi: 10.1103/PhysRevB.53.R10441
Heine V. The pseudopotential concept[J]. J. Solid State Phy., 1970,24:1-36.
Ghosh B, Chakraborty S, Wei H, Guet C, Li S. Poor photovoltaic performance of Cs3Bi2I9: An insight through first-principles calculations[J]. J. Phys. Chem., 2017,121(32):17062-17067.
Bass K K, Estergreen L, Savory C N, Buckeridge J, Scanlon D O, Djurovich P I. Vibronic structure in room temperature photoluminescence of the halide perovskite Cs3Bi2Br9[J]. Inorg. Chem., 2016,56(1):42-45.
John P, Perdew K B, Matthias E. Generalized gradient approximation made simple[J]. Phys. Rev. Lett., 1996,77(18):3865-3868. doi: 10.1103/PhysRevLett.77.3865
Kihara K, Sudo T. The crystal structures of β‑Cs3Sb2Cl9 and Cs3Bi2Cl9[J]. Acta Crystallogr. Sect. B, 1974,30(4):1088-1093. doi: 10.1107/S0567740874004316
Chang J H, Doert T, Ruck M. Structural variety of defect perovskite variants M3E2X9 (M=Rb, Tl, E=Bi, Sb, X=Br, I)[J]. Z. Anorg. Allg. Chem., 2016,642(13):736-748. doi: 10.1002/zaac.201600179
Jung H S, Park N G. Perovskite solar cells: From materials to devices[J]. Small, 2015,11(1):10-25. doi: 10.1002/smll.201402767
Pradhan A, Sahoo S C, Sahu A K. Effect of Bi substitution on Cs3Sb2Cl9: Structural phase transition and band gap engineering[J]. Crystal Growth Design, 2020,20(5):3386-3395. doi: 10.1021/acs.cgd.0c00171
Peresh E Y, Sidei V I, Zubaka O V. K2(Rb2, Cs2, Tl2)TeBr6(I6) and Rb3(Cs3)Sb2(Bi2)Br9(I9) perovskite compounds[J]. Inorg. Mater., 2011,47(2):208-212. doi: 10.1134/S0020168511010109
Bass K K, Estergreen L, Savory C N. Vibronic structure in room temperature photoluminescence of the halide perovskite Cs3Bi2Br9[J]. Inorg. Chem., 2017,56(1):42-45. doi: 10.1021/acs.inorgchem.6b01571
Sidey V I, Zubaka O V, Peresh Y Y. Ternary halides A3B2C9: Crystallochemical peculiarities, dependence of some properties on the average nuclear charge[J]. Sci. Bull. Uzhh. Univ. Ser. Chem., 2018,39(1):10-16.
Zhang Y, Yin J, Parida M R, Ahmed G H, Pan J, Bakr O M, Brédas J L, Mohammed O F. Direct-indirect nature of the bandgap in lead-free perovskite nanocrystals[J]. J. Phys. Chem. Lett., 2017,8(14):3173-3177. doi: 10.1021/acs.jpclett.7b01381
Jong U G, Yu C J, Kye Y H, Choe Y G, Hao W, Li S Z. First-principles study on structural, electronic, and optical properties of inorganic Ge-based halide perovskites[J]. Inorg. Chem., 2019,58(7):4134-4140. doi: 10.1021/acs.inorgchem.8b03095
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The charge density increases from blue to red.
(a) The K point of Cs3Bi2Cl9 is from Γ (0, 0, 0) to Y (0.5, 0, 0); (b, c) The K points of Cs3Bi2Cl9 are from M (0, 0.5, 0) to Γ (0, 0, 0); The Fermi energy level was set as zero.