First-Principles Study on Electronic Structure and Optical Properties of SnO2 (110)/FAPbBrI2 (001) Interface

Abstract

Abstract: The electronic structure and optical properties of SnO₂(110)/FAPbBrI₂(001) interface were studied using first-principles based on density functional theory (DFT). FAPbBrI₂ is a direct bandgap semiconductor material with a bandgap value of 1.58 eV. By constructing a model of the interface between SnO₂(110) and FAPbBrI₂(001), the lattice mismatch is found to be 4.28%, and the interface binding energy is -0.116 eV/Å², indicating the stability of this interface structure. Through the analysis of the density of states (DOS) of SnO₂(110)/FAPbBrI₂(001) interface, it was discovered that interface states primarily originated from hybridization of O 2p, I 5p, Br 4p, and Pb 6p orbital electrons at the interface. Charge density difference and Bader charge analysis reveal significant charge transfer at the interface, promoting bonding between the interface atoms and enhancing interface stability. And effective charge separation led to a significant improvement in the absorption coefficient of the SnO₂(110)/FAPbBrI₂(001) interface compared to the surfaces of SnO₂(110) and FAPbBrI₂(001).

Key words: first-principle, perovskite material, SnO₂ (110)/FAPbBrI₂ (001) interface, electronic structure, optical property, interface state

CLC Number:

O469

LI Lihua, ZHOU Longjie, LIU Shuo, WANG Hang, HUANG Jinliang. First-Principles Study on Electronic Structure and Optical Properties of SnO₂ (110)/FAPbBrI₂ (001) Interface[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2024, 53(7): 1239-1248.

References

[1] FUJIWARA H, PODRAZA N J, ALONSO M I, et al. Organic-inorganic hybrid perovskite solar cells[M]//FUJIWARA H, COLLINS R. Spectroscopic Ellipsometry for Photovoltaics. Cham: Springer, 2018: 463-507.
[2] CAO X B, HAO L, LIU Z J, et al. All green solvent engineering of organic-inorganic hybrid perovskite layer for high-performance solar cells[J]. Chemical Engineering Journal, 2022, 437: 135458.
[3] YANG Z B, RAJAGOPAL A, JEN A K Y. Ideal bandgap organic-inorganic hybrid perovskite solar cells[J]. Advanced Materials, 2017, 29(47): 1704418.
[4] SONG J S, LIU H P, PU W H, et al. Thermal instability originating from the interface between organic-inorganic hybrid perovskites and oxide electron transport layers[J]. Energy & Environmental Science, 2022, 15(11): 4836-4849.
[5] LI W, ROTHMANN M U, ZHU Y, et al. The critical role of composition-dependent intragrain planar defects in the performance of MA_1-xFA_xPbI₃ perovskite solar cells[J]. Nature Energy, 2021, 6: 624-632.
[6] ALI N, SHEHZAD N, UDDIN S, et al. A review on perovskite materials with solar cell prospective[J]. International Journal of Energy Research, 2021, 45(14): 19729-19745.
[7] SMECCA E, NUMATA Y, DERETZIS I, et al. Stability of solution-processed MAPbI₃ and FAPbI₃ layers[J]. Physical Chemistry Chemical Physics: PCCP, 2016, 18(19): 13413-13422.
[8] MUHAMMAD Z, LIU P T, AHMAD R, et al. Tunable relativistic quasiparticle electronic and excitonic behavior of the FAPb(I_1-xBr_x)₃ alloy[J]. Physical Chemistry Chemical Physics, 2020, 22(21): 11943-11955.
[9] DAI J, FU Y P, MANGER L H, et al. Carrier decay properties of mixed cation formamidinium-methylammonium lead iodide perovskite [HC(NH₂)₂]_1-x[CH₃NH₃]_xPbI₃ nanorods[J]. The Journal of Physical Chemistry Letters, 2016, 7(24): 5036-5043.
[10] ZHOU Y Y, ZHOU Z M, CHEN M, et al. Doping and alloying for improved perovskite solar cells[J]. Journal of Materials Chemistry A, 2016, 4(45): 17623-17635.
[11] COLELLA S, MOSCONI E, FEDELI P, et al. MAPbI_3-xCl_x mixed halide perovskite for hybrid solar cells: the role of chloride as dopant on the transport and structural properties[J]. MRS Online Proceedings Library, 2014, 1667(1): 41-46.
[12] WEHRENFENNIG C, LIU M Z, SNAITH H J, et al. Homogeneous emission line broadening in the organo lead halide perovskite CH₃NH₃PbI_3-xCl_x[J]. The Journal of Physical Chemistry Letters, 2014, 5(8): 1300-1306.
[13] LEHMANN F, FRANZ A, TÖBBENS D M, et al. The phase diagram of a mixed halide (Br, I) hybrid perovskite obtained by synchrotron X-ray diffraction[J]. RSC Advances, 2019, 9(20): 11151-11159.
[14] FAN W S, SHI Y L, SHI T F, et al. Suppression and reversion of light-induced phase separation in mixed-halide perovskites by oxygen passivation[J]. ACS Energy Letters, 2019, 4(9): 2052-2058.
[15] LV S L, PANG S P, ZHOU Y Y, et al. One-step, solution-processed formamidinium lead trihalide (FAPbI_(3-x) Cl_x) for mesoscopic perovskite-polymer solar cells[J]. Physical Chemistry Chemical Physics, 2014, 16(36): 19206-19211.
[16] LYU M, PARK N G. Effect of additives AX (A=FA, MA, Cs, Rb, NH₄, X=Cl, Br, I) in FAPbI₃ on photovoltaic parameters of perovskite solar cells[J]. Solar RRL, 2020, 4(10): 2000331.
[17] ZHU J, QIAN Y T, LI Z J, et al. Defect healing in FAPb(I_1-xBr_x)₃ perovskites: multifunctional fluorinated sulfonate surfactant anchoring enables >21% modules with improved operation stability[J]. Advanced Energy Materials, 2022, 12(20): 2200632.
[18] MAYENGBAM R, MAZUMDER J T. Revealing the ground-state geometry, optoelectronic, mechanical and thermodynamic behaviors, and efficiency of formamidinium mixed halide perovskites for solar cell applications[J]. International Journal of Energy Research, 2022, 46(12): 17556-17575.
[19] LONG M Z, ZHANG T K, XU W Y, et al. Large-grain formamidinium PbI_3-xBr_x for high-performance perovskite solar cells via intermediate halide exchange[J]. Advanced Energy Materials, 2017, 7(12): 1601882.
[20] WANG M, DUAN J L, DU J, et al. High-efficiency all-inorganic perovskite solar cells tailored by scalable rutile TiO₂ nanorod arrays with excellent stability[J]. ACS Applied Materials & Interfaces, 2021, 13(10): 12091-12098.
[21] 司浩楠, 张铮, 廖庆亮, 等. ZnO纳米结构及其在钙钛矿光伏电池中的应用[J]. 科学通报, 2020, 65(25): 2721-2739.
SI H N, ZHANG Z, LIAO Q L, et al. ZnO nanostructures and the application in perovskite solar cells[J]. Chinese Science Bulletin, 2020, 65(25): 2721-2739 (in Chinese).
[22] WANG H, YUAN J F, XI J H, et al. Multiple-function surface engineering of SnO₂ nanoparticles to achieve efficient perovskite solar cells[J]. The Journal of Physical Chemistry Letters, 2021, 12(37): 9142-9148.
[23] 卢岳, 葛杨, 隋曼龄. 紫外光辐照下CH₃NH₃PbI₃基钙钛矿太阳能电池失效机制[J]. 物理化学学报, 2022, 38(5): 76-86.
LU Y, GE Y, SUI M L. Degradation mechanism of CH₃NH₃PbI₃-based perovskite solar cells under ultraviolet illumination[J]. Acta Physico-Chimica Sinica, 2022, 38(5): 76-86 (in Chinese).
[24] LIU H F, HUANG Z R, WEI S Y, et al. Nano-structured electron transporting materials for perovskite solar cells[J]. Nanoscale, 2016, 8(12): 6209-6221.
[25] ZHANG Z, KANG Z, LIAO Q L, et al. One-dimensional ZnO nanostructure-based optoelectronics[J]. Chinese Physics B, 2017, 26(11): 118102.
[26] MANSPEAKER C, SCRUGGS P, PREISS J, et al. Reliable annealing of CH₃NH₃PbI₃ films deposited on ZnO[J]. The Journal of Physical Chemistry C, 2016, 120(12): 6377-6382.
[27] DKHISSI Y, MEYER S, CHEN D H, et al. Stability comparison of perovskite solar cells based on zinc oxide and titania on polymer substrates[J]. ChemSusChem, 2016, 9(7): 687-695.
[28] PALAI A, PANDA N R, SAHOO M R, et al. Study on the electronic band structure of ZnO-SnO₂ heterostructured nanocomposites with mechanistic investigation on the enhanced photoluminescence and photocatalytic properties[J]. Journal of Materials Science: Materials in Electronics, 2022, 33(12): 9599-9615.
[29] ZHANG Z, LUO B C, WANG X, et al. Electronic structure and optical properties of SnO₂/HC(NH₂)₂PbI₃ interfaces from first-principles calculations[J]. Surfaces and Interfaces, 2021, 23: 100913.
[30] WANG V, XU N, LIU J C, et al. VASPKIT: a user-friendly interface facilitating high-throughput computing and analysis using VASP code[J]. Computer Physics Communications, 2021, 267: 108033.
[31] 丁超, 李卫, 刘菊燕, 等. Sb, S共掺杂SnO₂电子结构的第一性原理分析[J]. 物理学报, 2018, 67(21): 213102.
DING C, LI W, LIU J Y, et al. First principle study of electronic structure of Sb, S Co-doped SnO₂[J]. Acta Physica Sinica, 2018, 67(21): 213102 (in Chinese).
[32] WANG Y F, MEI X Y, QIU J M, et al. Insight into the interface engineering of a SnO₂/FAPbI₃ perovskite using lead halide as an interlayer: a first-principles study[J]. The Journal of Physical Chemistry Letters, 2021, 12(46): 11330-11338.
[33] FAN F R, LIU D Y, WU Y F, et al. Epitaxial growth of heterogeneous metal nanocrystals: from gold nano-octahedra to palladium and silver nanocubes[J]. Journal of the American Chemical Society, 2008, 130(22): 6949-6951.
[34] LIU J, ZHANG J T. Nanointerface chemistry: lattice-mismatch-directed synthesis and application of hybrid nanocrystals[J]. Chemical Reviews, 2020, 120(4): 2123-2170.
[35] WANG L F, SI F J, TANG F L, et al. Electronic and optical properties of SnO₂ (110)/MAPbI₃ (100) interface by first-principles calculations[J]. Materials Research Express, 2018, 6(2): 026312.
[36] SI F J, TANG F L, XUE H T. Electronic properties of NiO (1 1 0)/CH₃NH₃PbI₃ (1 0 0) interface from the first-principles calculations[J]. Chemical Physics Letters, 2018, 707: 133-139.
[37] HU W, SI F J, XUE H T, et al. Electronic and optical properties of the SnO₂/CsPbI₃ interface: using first principles calculations[J]. Catalysis Today, 2021, 374: 208-213.
[38] CHENG Y W, TANG F L, XUE H T, et al. First-principles study on electronic properties and lattice structures of WZ-ZnO/CdS interface[J]. Materials Science in Semiconductor Processing, 2016, 45: 9-16.
[39] HU J, ZHENG S L, ZHAO X, et al. A theoretical study on the surface and interfacial properties of Ni₃P for the hydrogen evolution reaction[J]. Journal of Materials Chemistry A, 2018, 6(17): 7827-7834.
[40] LI C, XU Y, SHENG W, et al. A promising blue phosphorene/C₂N van der Waals type-II heterojunction as a solar photocatalyst: a first-principles study[J]. Physical Chemistry Chemical Physics: PCCP, 2020, 22(2): 615-623.
[41] HU W, AN J P, SI F J, et al. First-principles study of electronic properties of SnO₂/CsPbI₂Br interface[J]. Journal of Electronic Materials, 2021, 50(4): 2129-2136.

First-Principles Study on Electronic Structure and Optical Properties of SnO₂ (110)/FAPbBrI₂ (001) Interface

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