Tuning the bandgap of double perovskites

Yu Zou; Wenjin Yu; Lixiu Zhang; Cuncun Wu; Lixin Xiao; Liming Ding

doi:10.1088/1674-4926/42/12/120202

J. Semicond. > 2021, Volume 42?>?Issue 12?> 120202

RESEARCH HIGHLIGHTS

Tuning the bandgap of double perovskites

Yu Zou¹, Wenjin Yu¹, Lixiu Zhang³, Cuncun Wu^2,, Lixin Xiao^1, and Liming Ding^3,

+ Author Affiliations

1. State Key Laboratory for Mesoscopic Physics, Department of Physics, Peking University, Beijing 100871, China
2. School of Materials Science and Engineering, State Key Laboratory of Reliability and Intelligence of Electrical Equipment, Hebei University of Technology, Tianjin 300130, China
3. Center for Excellence in Nanoscience (CAS), Key Laboratory of Nanosystem and Hierarchical Fabrication (CAS), National Center for Nanoscience and Technology, Beijing 100190, China

Author Bio:

Yu Zou is a PhD student at Department of Physics, Peking University. He received his BS from Peking University in 2019. His research focuses on halide perovskite solar cells.

Cuncun Wu is a lecturer at School of Materials Science and Engineering, Hebei University of Technology. He received his PhD from Peking University in 2020. His research focuses on perovskite optoelectronic devices.

Lixin Xiao is a full professor at Department of Physics, Peking University. He is a RSC Fellow. He received his PhD from The University of Tokyo in 2000. He has been working on optoelectronic devices.

Liming Ding got his PhD from University of Science and Technology of China (was a joint student at Changchun Institute of Applied Chemistry, CAS). He started his research on OSCs and PLEDs in Olle Ingan?s Lab in 1998. Later on, he worked at National Center for Polymer Research, Wright-Patterson Air Force Base and Argonne National Lab (USA). He joined Konarka as a Senior Scientist in 2008. In 2010, he joined National Center for Nanoscience and Technology as a full professor. His research focuses on innovative materials and devices. He is RSC Fellow, the nominator for Xplorer Prize, and the Associate Editors for Science Bulletin and Journal of Semiconductors.

Corresponding author: Cuncun Wu, cuncunwu@163.com; Lixin Xiao, lxxiao@pku.edu.cn; Liming Ding, ding@nanoctr.cn

DOI: 10.1088/1674-4926/42/12/120202

References

[1]	Slavney A H, Hu T, Lindenberg A M, et al. A bismuth-halide double perovskite with long carrier recombination lifetime for photovoltaic applications. J Am Chem Soc, 2016, 7, 2138 doi: 10.1021/jacs.5b13294
[2]	Wu C, Zhang Q, Liu Y, et al. The dawn of lead-free perovskite solar cell: Highly stable double perovskite Cs₂AgBiBr₆ film. Adv Sci, 2018, 5, 1700759 doi: 10.1002/advs.201700759
[3]	Wang B, Li N, Wang X F, et al. Chlorophyll derivative-sensitized TiO₂ electron transport layer for record efficiency of Cs₂AgBiBr₆ double perovskite solar cells. J Am Chem Soc, 2021, 143, 2207 doi: 10.1021/jacs.0c12786
[4]	Keshavarz M, Debroye E, Hofkens J, et al. Tuning the structural and optoelectronic properties of Cs₂AgBiBr₆ double-perovskite single crystals through alkali-metal substitution. Adv Mater, 2020, 32, 2001878 doi: 10.1002/adma.202001878
[5]	Zhang Z, Wu C, Wang D, et al. Improvement of Cs₂AgBiBr₆ double perovskite solar cell by rubidium doping. Org Electron, 2019, 74, 204 doi: 10.1016/j.orgel.2019.06.037
[6]	Jana M K, Janke S M, Mitzi D B, et al. Direct-bandgap 2D silver-bismuth iodide double perovskite: The structure-directing influence of an oligothiophene spacer cation. J Am Chem Soc, 2019, 141, 7955 doi: 10.1021/jacs.9b02909
[7]	Creutz S E, Crites E N, Gamelin D R, et al. Colloidal nanocrystals of lead-free double-perovskite (elpasolite) semiconductors: Synthesis and anion exchange to access new materials. Nano Lett, 2018, 18, 1118 doi: 10.1021/acs.nanolett.7b04659
[8]	Zhang C, Gao L, Ma T, et al. Design of a novel and highly stable lead-free Cs₂NaBiI₆ double perovskite for photovoltaic application. Sustain Energy Fuels, 2018, 2, 2419 doi: 10.1039/C8SE00154E
[9]	Slavney A H, Leppert L, Karunadasa H I, et al. Defect-induced band-edge reconstruction of a bismuth-halide double perovskite for visible-light absorption. J Am Chem Soc, 2017, 139, 5015 doi: 10.1021/jacs.7b01629
[10]	Lindquist K P, Mack S A, Karunadasa H I, et al. Tuning the bandgap of Cs₂AgBiBr₆ through dilute tin alloying. Chem Sci, 2019, 10, 10620 doi: 10.1039/C9SC02581B
[11]	Du K, Meng W, Mitzi D B, et al. Bandgap engineering of lead-free double perovskite Cs₂AgBiBr₆ through trivalent metal alloying. Angew Chem Int Ed, 2017, 56, 8158 doi: 10.1002/anie.201703970
[12]	Zhao X, Yang J, Zhang L, et al. Design of lead-free inorganic halide perovskites for solar cells via cation-transmutation. J Am Chem Soc, 2017, 139, 2630 doi: 10.1021/jacs.6b09645
[13]	Xiao Z, Mitzi D B, Yan Y, et al. Intrinsic instability of Cs₂In(I)M(III)X₆ (M = Bi, Sb, X = Halogen) double perovskites: A combined density functional theory and experimental study. J Am Chem Soc, 2017, 139, 6054 doi: 10.1021/jacs.7b02227
[14]	Ji F, Huang Y, Gao F, et al. Near-infrared light-responsive Cu-doped Cs₂AgBiBr₆. Adv Funct Mater, 2020, 30, 2005521 doi: 10.1002/adfm.202005521
[15]	Ning W, Bao J, Gao F, et al. Magnetizing lead-free halide double perovskites. Sci Adv, 2020, 6, eabb5381 doi: 10.1126/sciadv.abb5381
[16]	Ji F, Wang F, Gao F, et al. The atomic-level structure of bandgap engineered double perovskite alloys Cs₂AgIn_{1 – x}Fe_xCl₆. Chem Sci, 2021, 12, 1730 doi: 10.1039/D0SC05264G
[17]	Yang J, Zhang P, Wei S, et al. Band structure engineering of Cs₂AgBiBr₆ perovskite through order-disordered transition: A first-principle study. J Phys Chem Lett, 2018, 9, 31 doi: 10.1021/acs.jpclett.7b02992
[18]	Ning W, Zhao X G, Gao F, et al. Thermochromic lead-free halide double perovskites. Adv Funct Mater, 2019, 29, 1807375 doi: 10.1002/adfm.201807375
[19]	Ji F, Klarbring J, Gao F, et al. Lead-free halide double perovskite Cs₂AgBiBr₆ with decreased band gap. Angew Chem Int Ed, 2020, 59, 15191 doi: 10.1002/anie.202005568
[20]	Li Q, Wang Y, Pan W, et al. High-pressure band-gap engineering in lead-free Cs₂AgBiBr₆ double perovskite. Angew Chem Int Ed, 2017, 56, 15969 doi: 10.1002/anie.201708684

Fig. 1. (Color online) Tuning E_g of double perovskites.

DownLoad: Full-Size Img PowerPoint

Table 1. Properties of lead-free perovskites.

Structure formula	Representative	Advantage	Disadvantage
AB(II)X₃	FASnI₃	High absorption, high mobility	Unstable
A₂B(IV)X₆	Cs₂SnI₆	Stable, suitable E_g	Defect
A₃B(III)₂X₉	Cs₃Bi₂I₉	Stable	Wide E_g, defect
A₂B(I)B(III)X₆	Cs₂AgBiBr₆	Stable	Wide E_g
A_aB(III)_bX_a+3b	Ag₃BiI₆	High absorption	Phase separation, defect

DownLoad: CSV

Table 2. Tuning E_g of double perovskites.

Precursor	Method	Product	E_g (eV)	Feature	Ref.
Cs₂AgBiBr₆	A	Cs₂(Ag_1–aBi_1–b)Tl_xBr₆(x = a+b)	1.40–1.95	Toxicity of Tl	[9]
Cs₂AgBiBr₆	A	Cs₂(Ag_1–(2a+b)Sn_a(II))(Bi_1–bSn_b(IV))Br₆	1.48 (i) and 1.71 (d)	Unstable Sn²⁺	[10]
Cs₂AgBiBr₆	A	Cs₂Ag(Bi_1–xM_x)Br₆(M:In,Sb)	1.86 (Sb_0.375) –2.28 (In_0.75)	Sb³⁺ decreases while In³⁺ increases E_g	[11]
Cs₂AgBiBr₆	A	Cs₂(Ag:Cu⁺/Cu²⁺)BiBr₆	Tailing to 860 nm	Defect absorption	[14]
Cs₂AgBiBr₆	A	Cs₂Ag(BiFe)Br₆	Tailing to 800 nm	Defect absorption	[15]
Cs₂AgInCl₆	A	Cs₂AgIn_1–xFe_xCl₆	1.6–2.8	For single crystal	[16]
Cs₂AgBiBr₆	B (temperature)	Cs₂AgBiBr₆	Reversible		[18]
Cs₂AgBiBr₆	B (temperature)	Cs₂AgBiBr₆	1.72–1.98	For single crystal	[19]
Cs₂AgBiBr₆	B (pressure)	Cs₂AgBiBr₆	1.70 @15 GPa	Partially retainable	[20]
A: Chemical composition. B: Physical structure.

DownLoad: CSV

[1]	Slavney A H, Hu T, Lindenberg A M, et al. A bismuth-halide double perovskite with long carrier recombination lifetime for photovoltaic applications. J Am Chem Soc, 2016, 7, 2138 doi: 10.1021/jacs.5b13294
[2]	Wu C, Zhang Q, Liu Y, et al. The dawn of lead-free perovskite solar cell: Highly stable double perovskite Cs₂AgBiBr₆ film. Adv Sci, 2018, 5, 1700759 doi: 10.1002/advs.201700759
[3]	Wang B, Li N, Wang X F, et al. Chlorophyll derivative-sensitized TiO₂ electron transport layer for record efficiency of Cs₂AgBiBr₆ double perovskite solar cells. J Am Chem Soc, 2021, 143, 2207 doi: 10.1021/jacs.0c12786
[4]	Keshavarz M, Debroye E, Hofkens J, et al. Tuning the structural and optoelectronic properties of Cs₂AgBiBr₆ double-perovskite single crystals through alkali-metal substitution. Adv Mater, 2020, 32, 2001878 doi: 10.1002/adma.202001878
[5]	Zhang Z, Wu C, Wang D, et al. Improvement of Cs₂AgBiBr₆ double perovskite solar cell by rubidium doping. Org Electron, 2019, 74, 204 doi: 10.1016/j.orgel.2019.06.037
[6]	Jana M K, Janke S M, Mitzi D B, et al. Direct-bandgap 2D silver-bismuth iodide double perovskite: The structure-directing influence of an oligothiophene spacer cation. J Am Chem Soc, 2019, 141, 7955 doi: 10.1021/jacs.9b02909
[7]	Creutz S E, Crites E N, Gamelin D R, et al. Colloidal nanocrystals of lead-free double-perovskite (elpasolite) semiconductors: Synthesis and anion exchange to access new materials. Nano Lett, 2018, 18, 1118 doi: 10.1021/acs.nanolett.7b04659
[8]	Zhang C, Gao L, Ma T, et al. Design of a novel and highly stable lead-free Cs₂NaBiI₆ double perovskite for photovoltaic application. Sustain Energy Fuels, 2018, 2, 2419 doi: 10.1039/C8SE00154E
[9]	Slavney A H, Leppert L, Karunadasa H I, et al. Defect-induced band-edge reconstruction of a bismuth-halide double perovskite for visible-light absorption. J Am Chem Soc, 2017, 139, 5015 doi: 10.1021/jacs.7b01629
[10]	Lindquist K P, Mack S A, Karunadasa H I, et al. Tuning the bandgap of Cs₂AgBiBr₆ through dilute tin alloying. Chem Sci, 2019, 10, 10620 doi: 10.1039/C9SC02581B
[11]	Du K, Meng W, Mitzi D B, et al. Bandgap engineering of lead-free double perovskite Cs₂AgBiBr₆ through trivalent metal alloying. Angew Chem Int Ed, 2017, 56, 8158 doi: 10.1002/anie.201703970
[12]	Zhao X, Yang J, Zhang L, et al. Design of lead-free inorganic halide perovskites for solar cells via cation-transmutation. J Am Chem Soc, 2017, 139, 2630 doi: 10.1021/jacs.6b09645
[13]	Xiao Z, Mitzi D B, Yan Y, et al. Intrinsic instability of Cs₂In(I)M(III)X₆ (M = Bi, Sb, X = Halogen) double perovskites: A combined density functional theory and experimental study. J Am Chem Soc, 2017, 139, 6054 doi: 10.1021/jacs.7b02227
[14]	Ji F, Huang Y, Gao F, et al. Near-infrared light-responsive Cu-doped Cs₂AgBiBr₆. Adv Funct Mater, 2020, 30, 2005521 doi: 10.1002/adfm.202005521
[15]	Ning W, Bao J, Gao F, et al. Magnetizing lead-free halide double perovskites. Sci Adv, 2020, 6, eabb5381 doi: 10.1126/sciadv.abb5381
[16]	Ji F, Wang F, Gao F, et al. The atomic-level structure of bandgap engineered double perovskite alloys Cs₂AgIn_{1 – x}Fe_xCl₆. Chem Sci, 2021, 12, 1730 doi: 10.1039/D0SC05264G
[17]	Yang J, Zhang P, Wei S, et al. Band structure engineering of Cs₂AgBiBr₆ perovskite through order-disordered transition: A first-principle study. J Phys Chem Lett, 2018, 9, 31 doi: 10.1021/acs.jpclett.7b02992
[18]	Ning W, Zhao X G, Gao F, et al. Thermochromic lead-free halide double perovskites. Adv Funct Mater, 2019, 29, 1807375 doi: 10.1002/adfm.201807375
[19]	Ji F, Klarbring J, Gao F, et al. Lead-free halide double perovskite Cs₂AgBiBr₆ with decreased band gap. Angew Chem Int Ed, 2020, 59, 15191 doi: 10.1002/anie.202005568
[20]	Li Q, Wang Y, Pan W, et al. High-pressure band-gap engineering in lead-free Cs₂AgBiBr₆ double perovskite. Angew Chem Int Ed, 2017, 56, 15969 doi: 10.1002/anie.201708684