First-Principles Study of Lead-Free Quaternary Thioiodides with Outstanding Optoelectronic Properties for Solar Cells

Abstract

Abstract: Organic-inorganic hybrid halide perovskites have garnered significant attention as photovoltaic materials due to their exceptional solar cell performance and ease of fabrication. Nevertheless, their commercial viability remains hindered by poor stability and Pb-related toxicity. Quaternary thioiodides, defined by ns² lone pair cations and robust metal-chalcogen bonds, exhibit favorable properties including suitable bandgaps, high permittivity, and enhanced stability. In this study, a novel quaternary thioiodide material, Ba₂BiS₂I₃, aiming to overcome the stability and toxicity issues faced by lead-based perovskites, has been proposed. Employing first-principles calculations, it is determined that this material possesses an appropriate solar cell bandgap, high dielectric constant, low effective mass, and low exciton binding energy, showing potential as a new outstanding photovoltaic material. Moreover, our calculations indicate superior optical absorption properties for this material. Notably, the theoretical spectroscopic limit for maximal efficiency of Ba₂BiS₂I₃ exceeds 28%. This investigation establishes the potential of lead-free quaternary thioiodides in advancing photovoltaic technology.

Key words: first-principle calculation, lead-free perovskite-like, high absorption coefficient, high SMLE, solar cell

CLC Number:

TB34
TM914.4

WANG Leilei, YIN Zhenhua, ZHANG Yunke, LIU Lei, CHEN Ming. First-Principles Study of Lead-Free Quaternary Thioiodides with Outstanding Optoelectronic Properties for Solar Cells[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2024, 53(5): 803-809.

References

[1] 何睿夫, 周非凡, 屈军乐, 等. 金属有机框架材料在有机钙钛矿太阳能电池中的应用进展[J]. 发光学报, 2021, 42(11): 1722-1738.
HE R F, ZHOU F F, QU J L, et al. Research progress of metal-organic frameworks in organic perovskite solar cells[J]. Chinese Journal of Luminescence, 2021, 42(11): 1722-1738 (in Chinese).
[2] 王传坤, 陆成伟, 欧阳雨洁, 等. Sn基CH₃NH₃SnI₃钙钛矿太阳能电池性能计算与优化[J]. 人工晶体学报, 2023, 52(11): 2076-2084.
WANG C K, LU C W, OUYANG Y J, et al. Optimization and numerical simulation of Sn-based CH₃NH₃SnI₃ perovskite solar cell[J]. Journal of Synthetic Crystals, 2023, 52(11): 2076-2084 (in Chinese).
[3] SCHIERMEIER Q, TOLLEFSON J, SCULLY T, et al. Electricity without carbon[J]. Nature, 2008, 454: 816-824.
[4] LEE M M, TEUSCHER J, MIYASAKA T, et al. Efficient hybrid solar cells based on meso-superstructured organometal halide perovskites[J]. Science, 2012, 338(6107): 643-647.
[5] KIM H S, LEE C R, IM J H, et al. Lead iodide perovskite sensitized all-solid-state submicron thin film mesoscopic solar cell with efficiency exceeding 9%[J]. Scientific reports, 2012, 2(1): 591.
[6] GREEN M A, HO-BAILLIE A, SNAITH H J. The emergence of perovskite solar cells[J]. Nature Photonics, 2014, 8(7): 506-514.
[7] GRATZEL M. The light and shade of perovskite solar cells[J]. Nature Materials, 2014, 13(9): 838-842.
[8] YIN W J, SHI T, YAN Y. Unique properties of halide perovskites as possible origins of the superior solar cell performance[J]. Advanced Materials, 2014, 26(27): 4653-4658.
[9] YIN W J, YANG J H, KANG J, et al. Halide perovskite materials for solar cells: a theoretical review[J]. Journal of Materials Chemistry A, 2015, 3(17): 8926-8942.
[10] XIAO Z, YAN Y. Progress in theoretical study of metal halide perovskite solar cell materials[J]. Advanced Energy Materials, 2017, 7(22): 1701136.
[11] NOH J H, IM S H, HEO J H, et al. Chemical management for colorful, efficient, and stable inorganic-organic hybrid nanostructured solar cells[J]. Nano Letters, 2013, 13(4): 1764-1769.
[12] NIU G, LI W, MENG F, et al. Study on the stability of CH₃NH₃PbI₃ films and the effect of post-modification by aluminum oxide in all-solid-state hybrid solar cells[J]. Journal of Materials Chemistry A, 2014, 2(3): 705-710.
[13] MA B, GAO R, WANG L, et al. Alternating assembly structure of the same dye and modification material in quasi-solid state dye-sensitized solar cell[J]. Journal of Photochemistry and Photobiology A: Chemistry, 2009, 202(1): 33-38.
[14] LI W, LI J, WANG L, et al. Post modification of perovskite sensitized solar cells by aluminum oxide for enhanced performance[J]. Journal of Materials Chemistry A, 2013, 1(38): 11735-11740.
[15] FROST J M, BUTLER K T, BRIVIO F, et al. Atomistic origins of high-performance in hybrid halide perovskite solar cells[J]. Nano letters, 2014, 14(5): 2584-2590.
[16] XIAO Z, SONG Z, YAN Y. From lead halide perovskites to lead-free metal halide perovskites and perovskite derivatives[J]. Advanced Materials, 2019, 31(47): 1803792.
[17] WANG L, MIAO Q, WANG D, et al. 14.31% power conversion efficiency of Sn-based perovskite solar cells via efficient reduction of Sn⁴⁺[J]. Angewandte Chemie, 2023, 135(33): e202307228.
[18] KIM H, LEE Y H, LYU T, et al. Boosting the performance and stability of quasi-two-dimensional tin-based perovskite solar cells using the formamidinium thiocyanate additive[J]. Journal of Materials Chemistry A, 2018, 6(37): 18173-18182.
[19] LEE L C, HUQ T N, MACMANUS-DRISCOLL J L, et al. Research Update: Bismuth-based perovskite-inspired photovoltaic materials[J]. APL Materials, 2018, 6(8): 084502.
[20] CATES N, BERNECHEA M. Research Update: Bismuth based materials for photovoltaics[J]. APL Materials, 2018, 6(8): 5026541.
[21] ZHANG L, WANG K, ZOU B. Bismuth halide perovskite-like materials: current opportunities and challenges[J]. ChemSusChem, 2019, 12(8): 1612-1630.
[22] BRANDT R E, POINDEXTER J R, GORAI P, et al. Searching for “defect-tolerant” photovoltaic materials: combined theoretical and experimental screening[J]. Chemistry of Materials, 2017, 29(11): 4667-4674.
[23] HOYE R L Z, LEE L C, KURCHIN R C, et al. Strongly enhanced photovoltaic performance and defect physics of air-stable bismuth oxyiodide (BiOI)[J]. Advanced Materials, 2017, 29(36): 1702176.
[24] BRANDT R E, STEVANOVIĆ V, GINLEY D S, et al. Identifying defect-tolerant semiconductors with high minority-carrier lifetimes: beyond hybrid lead halide perovskites[J]. Mrs Communications, 2015, 5(2): 265-275.
[25] GANOSE A M, CUFF M, BUTLER K T, et al. Interplay of orbital and relativistic effects in bismuth oxyhalides: BiOF, BiOCl, BiOBr, and BiOI[J]. Chemistry of materials, 2016, 28(7): 1980-1984.
[26] BHACHU D S, MONIZ S J A, SATHASIVAM S, et al. Bismuth oxyhalides: synthesis, structure and photoelectrochemical activity[J]. Chemical Science, 2016, 7(8): 4832-4841.
[27] UMARI P, MOSCONI E, DE ANGELIS F. Relativistic GW calculations on CH₃NH₃PbI₃ and CH₃NH₃SnI₃ perovskites for solar cell applications[J]. Scientific reports, 2014, 4: 4467.
[28] STOUMPOS C C, FRAZER L, CLARK D J, et al. Hybrid germanium iodide perovskite semiconductors: active lone pairs, structural distortions, direct and indirect energy gaps, and strong nonlinear optical properties[J]. Journal of the American Chemical Society, 2015, 137(21): 6804-6819.
[29] CHANG J H, DOERT T, RUCK M. Structural variety of defect perovskite variants M₃E₂X₉ (M=Rb, Tl, E=Bi, Sb, X=Br, I)[J]. Zeitschrift Für Anorganische Und Allgemeine Chemie, 2016, 642(13): 736-748.
[30] SUN Y Y, SHI J, LIAN J, et al. Discovering lead-free perovskite solar materials with a split-anion approach[J]. Nanoscale, 2016, 8(12): 6284-6289.
[31] ZHOU J, RONG X, MOLOKEEV M S, et al. Exploring the transposition effects on the electronic and optical properties of Cs₂AgSbCl₆ via a combined computational-experimental approach[J]. Journal of Materials Chemistry A, 2018, 6(5): 2346-2352.
[32] NIE R, YUN H S, PAIK M J, et al. Efficient solar cells based on light-harvesting antimony sulfoiodide[J]. Advanced Energy Materials, 2018, 8(7): 1701901.
[33] GANOSE A M, BUTLER K T, WALSH A, et al. Relativistic electronic structure and band alignment of BiSI and BiSeI: candidate photovoltaic materials[J]. Journal of Materials Chemistry A, 2016, 4(6): 2060-2068.
[34] NIE R, IM J, SEOK S I. Efficient solar cells employing light-harvesting Sb_0.67 Bi_0.33SI[J]. Advanced Materials, 2019, 31(18): 1808344.
[35] NIE R, MEHTA A, PARK B W, et al. Mixed sulfur and iodide-based lead-free perovskite solar cells[J]. Journal of the American Chemical Society, 2018, 140(3): 872-875.
[36] ISLAM S M, MALLIAKAS C D, SARMA D, et al. Direct gap semiconductors Pb₂BiS₂I₃, Sn₂BiS₂I₃, and Sn₂BiSI₅[J]. Chemistry of Materials, 2016, 28(20): 7332-7343.
[37] STAROSTA V I, KROUTIL J, BENES L. Preparation and fundamental physical properties of Sn₂SbS₂I₃ and Pb₂SbS₂I₃ compounds[J]. Crystal Research and Technology, 1990, 25(12): 1439-1442.
[38] DOLGIKH V A. Preparation of single crystals and dielectric properties of Sn₂SbS₂I₃ and Pb₂SbS₂I₃[J]. Izvestiya Akademii Nauk SSSR, Neorganicheskie Materialy, 1985, 21(7): 1215-18.
[39] KAVANAGH S R, SAVORY C N, SCANLON D O, et al. Hidden spontaneous polarisation in the chalcohalide photovoltaic absorber Sn₂SbS₂I₃[J]. Materials Horizons, 2021, 8(10): 2709-2716.
[40] KOHN W, SHAM L J. Self-consistent equations including exchange and correlation effects[J]. Physical Review, 1965, 140(4A): A1133.
[41] BLOCHL P E. Projector augmented-wave method[J]. Physical review B, 1994, 50(24): 17953.
[42] PERDEW J P, BURKE K, ERNZERHOF M. Generalized gradient approximation made simple[J]. Physical review letters, 1996, 77(18): 3865.
[43] GRIMME S, ANTONY J, EHRLICH S, et al. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu[J]. The Journal of chemical physics, 2010, 132(15).
[44] GRIMME S, EHRLICH S, GOERIGK L. Effect of the damping function in dispersion corrected density functional theory[J]. Journal of computational chemistry, 2011, 32(7): 1456-1465.
[45] HEYD J, SCUSERIA G E, ERNZERHOF M. Hybrid functionals based on a screened Coulomb potential[J]. The Journal of Chemical Physics, 2003, 118(18): 8207-8215.
[46] MAINTZ S, DERINGER V L, TCHOUGREEFF A L, et al. LOBSTER: A tool to extract chemical bonding from plane-wave based DFT[J]. Journal of Computational Chemistry, 2016, 37(11): 1030-1035.
[47] DERINGER V L, TCHOUGREEFF A L, DRONSKOWSKI R. Crystal orbital Hamilton population (COHP) analysis as projected from plane-wave basis sets[J]. The Journal of Physical Chemistry A, 2011, 115(21): 5461-5466.
[48] YU L, KOKENYESI R S, KESZLER D A, et al. Inverse design of high absorption thin-film photovoltaic materials[J]. Advanced Energy Materials, 2013, 3(1): 43-48.