Role of surface terminations in the chemical stability of CH3NH3PbI3 perovskite in combined light, H2O, and O2 environments: DFT/AIMD calculations and experimental validation

Materials Today Advances - Tập 18 - Trang 100370 - 2023
Santhanamoorthi Nachimuthu1, Ming-Quan Cai1, Yi-Chieh Wang2, Shi-Hong Xu1, Liang-Yih Chen2, Jyh-Chiang Jiang1
1Computational and Theoretical Chemistry Laboratory, Department of Chemical Engineering, National Taiwan University of Science and Technology, Taipei, 106, Taiwan
2Nano-optoelectronic Materials Laboratory, Department of Chemical Engineering, National Taiwan University of Science and Technology, Taipei, 106, Taiwan

Tài liệu tham khảo

Aghmiuni, 2021, The future of hybrid and inorganic perovskite materials: Technology forecasting, Energy Technol., 9 Wang, 2018, Quantum confinement effect and exciton binding energy of layered perovskite nanoplatelets, AIP Adv., 8 Xu, 2020, Halide perovskites for nonlinear optics, Adv. Mater., 32 Zhou, 2019, Broad-band emission in a zero-dimensional hybrid organic [PbBr6] trimer with intrinsic vacancies, J. Phys. Chem. Lett., 10, 1337, 10.1021/acs.jpclett.9b00238 Yangui, 2019, Hybrid organic–inorganic halides (C5H7N2)2MBr4 (M = Hg, Zn) with high color rendering index and high-efficiency white-light emission, Chem. Mater., 31, 2983, 10.1021/acs.chemmater.9b00537 Gholipour, 2018, From exceptional properties to stability challenges of perovskite solar cells, Small, 14, 10.1002/smll.201802385 Tong, 2019, Carrier lifetimes of > 1 mu s in Sn-Pb perovskites enable efficient all-perovskite tandem solar cells, Science, 364, 475, 10.1126/science.aav7911 Ono, 2018, Progress toward stable lead halide perovskite solar cells, Joule, 2, 1961, 10.1016/j.joule.2018.07.007 Jiang, 2019, Reduction of lead leakage from damaged lead halide perovskite solar modules using self-healing polymer-based encapsulation, Nat. Energy, 4, 585, 10.1038/s41560-019-0406-2 Liang, 2021, Recent progress on all-inorganic metal halide perovskite solar cells, Mater. Today Nano, 16 2019 Jeong, 2020, Stable perovskite solar cells with efficiency exceeding 24.8% and 0.3-V voltage loss, Science, 369, 1615, 10.1126/science.abb7167 Kim, 2020, Impact of strain relaxation on performance of α-formamidinium lead iodide perovskite solar cells, Science, 370, 108, 10.1126/science.abc4417 Jeong, 2021, Pseudo-halide anion engineering for α-FAPbI(3) perovskite solar cells, Nature, 592, 381, 10.1038/s41586-021-03406-5 Zhou, 2017, Highly efficient broadband yellow phosphor based on zero-dimensional tin mixed-halide perovskite, ACS Appl. Mater. Interfaces, 9, 44579, 10.1021/acsami.7b12862 Li, 2018, Deep blue phosphorescent organic light-emitting diodes with CIEy value of 0.11 and external quantum efficiency up to 22.5, Adv. Mater., 30 Booker, 2019, Synthesis, characterization, and morphological control of Cs2CuCl4 nanocrystals, J. Phys. Chem. C, 123, 16951, 10.1021/acs.jpcc.9b04037 Wu, 2018, Broadband white-light emission with a high color rendering index in a two-dimensional organic-inorganic hybrid perovskite, J. Mater. Chem. C, 6, 1171, 10.1039/C7TC04868H Yuan, 2017, One-dimensional organic lead halide perovskites with efficient bluish white-light emission, Nat. Commun., 8, 10.1038/ncomms14051 Correa-Baena, 2017, Promises and challenges of perovskite solar cells, Science, 358, 739, 10.1126/science.aam6323 Ju, 2018, Toward eco-friendly and stable perovskite materials for photovoltaics, Joule, 2, 1231, 10.1016/j.joule.2018.04.026 Juarez-Perez, 2018, Photodecomposition and thermal decomposition in methylammonium halide lead perovskites and inferred design principles to increase photovoltaic device stability, J. Mater. Chem., 6, 9604, 10.1039/C8TA03501F Berhe, 2016, Organometal halide perovskite solar cells: degradation and stability, Energy Environ. Sci., 9, 323, 10.1039/C5EE02733K Christians, 2015, Transformation of the excited state and photovoltaic efficiency of CH3NH3PbI3 perovskite upon controlled exposure to humidified air, J. Am. Chem. Soc., 137, 1530, 10.1021/ja511132a Lee, 2015, Unraveling the reasons for efficiency loss in perovskite solar cells, Adv. Funct. Mater., 25, 3925, 10.1002/adfm.201501024 Mosconi, 2015, Ab initio molecular dynamics simulations of methylammonium lead iodide perovskite degradation by water, Chem. Mater., 27, 4885, 10.1021/acs.chemmater.5b01991 Busipalli, 2020, Enhanced moisture stability of cesium lead iodide perovskite solar cells - a first-principles molecular dynamics study, Phys. Chem. Chem. Phys., 22, 5693, 10.1039/C9CP06341B Di Girolamo, 2019, Dual effect of humidity on cesium lead bromide: enhancement and degradation of perovskite films, J. Mater. Chem., 7, 12292, 10.1039/C9TA00715F Aristidou, 2015, The role of oxygen in the degradation of methylammonium lead trihalide perovskite photoactive layers, Angew Chem. Int. Ed. Engl., 54, 8208, 10.1002/anie.201503153 Bryant, 2016, Light and oxygen induced degradation limits the operational stability of methylammonium lead triiodide perovskite solar cells (vol 9, pg 1655, 2016), Energy Environ. Sci., 9, 10.1039/C6EE00409A Pearson, 2016, Oxygen degradation in mesoporous Al2O3/CH3NH3PbI3-xClx perovskite solar cells: kinetics and mechanisms, Adv. Energy Mater., 6, 10.1002/aenm.201600014 Cai, 2022, Exploring the air stability of all-inorganic halide perovskites in the presence of photogenerated electrons by DFT and AIMD studies, Sustain. Energy Fuels, 6, 3778, 10.1039/D2SE00806H He, 2020, Why oxygen increases carrier lifetimes but accelerates degradation of CH3NH3PbI3 under light irradiation: time-domain ab initio analysis, J. Am. Chem. Soc., 142, 14664, 10.1021/jacs.0c06769 Zhang, 2017, Ab initio study of the role of oxygen and excess electrons in the degradation of CH3NH3PbI3, J. Mater. Chem., 5, 9042, 10.1039/C7TA01091E Ouyang, 2019, Photo-oxidative degradation of methylammonium lead iodide perovskite: mechanism and protection, J. Mater. Chem., 7, 2275, 10.1039/C8TA12193A Tang, 2016, Photoinduced degradation of methylammonium lead triiodide perovskite semiconductors, J. Mater. Chem., 4, 15896, 10.1039/C6TA06497C Aristidou, 2017, Insights into the increased degradation rate of CH3NH3PbI3 solar cells in combined water and O2 environments, J. Mater. Chem., 5, 25469, 10.1039/C7TA06841G Siegler, 2022, Water-accelerated photooxidation of CH3NH3PbI3 perovskite, J. Am. Chem. Soc., 144, 5552, 10.1021/jacs.2c00391 Philippe, 2015, Chemical and electronic structure characterization of lead halide perovskites and stability behavior under different exposures-A photoelectron spectroscopy investigation, Chem. Mater., 27, 1720, 10.1021/acs.chemmater.5b00348 Kwak, 2019, An atomistic mechanism for the degradation of perovskite solar cells by trapped charge, Nanoscale, 11, 11369, 10.1039/C9NR02193K Yang, 2022, Engineering surface orientations for efficient and stable hybrid perovskite single-crystal solar cells, ACS Energy Lett., 7, 1544, 10.1021/acsenergylett.2c00431 Mirzehmet, 2021, Surface termination of solution-processed CH3NH3PbI3 perovskite film examined using electron spectroscopies, Adv. Mater., 33, 10.1002/adma.202004981 Li, 2020, Regulating surface termination for efficient inverted perovskite solar cells with greater than 23% efficiency, J. Am. Chem. Soc., 142, 20134, 10.1021/jacs.0c09845 Blochl, 1994, Improved tetrahedron method for brillouin-zone integrations, Phys. Rev. B, 49, 16223, 10.1103/PhysRevB.49.16223 Kresse, 1999, From ultrasoft pseudopotentials to the projector augmented-wave method, Phys. Rev. B, 59, 1758, 10.1103/PhysRevB.59.1758 Kresse, 1993, Ab initio molecular dynamics for liquid metals, Phys. Rev. B, 47, 558, 10.1103/PhysRevB.47.558 Kresse, 1994, Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium, Phys. Rev. B, 49, 10.1103/PhysRevB.49.14251 Kresse, 1996, Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set, Comput. Mater. Sci., 6, 15, 10.1016/0927-0256(96)00008-0 Dion, 2004, Van der Waals density functional for general geometries, Phys. Rev. Lett., 92, 10.1103/PhysRevLett.92.246401 Klimes, 2011, Van der Waals density functionals applied to solids, Phys. Rev. B, 83, 10.1103/PhysRevB.83.195131 Klimes, 2010, Chemical accuracy for the van der Waals density functional, J. Phys-Condens. Mat., 22, 10.1088/0953-8984/22/2/022201 Monkhorst, 1976, Special points for Brillouin-zone integrations, Phys. Rev. B, 13, 5188, 10.1103/PhysRevB.13.5188 Bader, 1991, A quantum-theory of molecular-structure and its applications, Chem. Rev., 91, 893, 10.1021/cr00005a013 Henkelman, 2006, A fast and robust algorithm for Bader decomposition of charge density, Comput. Mater. Sci., 36, 354, 10.1016/j.commatsci.2005.04.010 Nosé, 1984, A unified formulation of the constant temperature molecular dynamics methods, J. Chem. Phys., 81, 511, 10.1063/1.447334 Hoover, 1985, Canonical dynamics: equilibrium phase-space distributions, Phys. Rev. A, 31, 1695, 10.1103/PhysRevA.31.1695 Lopez, 2020, Enhanced stability in CH3NH3PbI3 hybrid perovskite from mechano-chemical synthesis: structural, microstructural and optoelectronic characterization, Sci. Rep., 10, 10.1038/s41598-020-68085-0 Frohna, 2018, Inversion symmetry and bulk Rashba effect in methylammonium lead iodide perovskite single crystals, Nat. Commun., 9, 1829, 10.1038/s41467-018-04212-w Mayimele, 2022, Sequential physical vapor deposited methylammonium lead tri-iodide perovskites on FTO and ITO modified zinc oxide nanorods for perovskite solar cells, Phys. B Condens. Matter, 625, 10.1016/j.physb.2021.413462 Weller, 2015, Complete structure and cation orientation in the perovskite photovoltaic methylammonium lead iodide between 100 and 352 K, Chem. Commun., 51, 4180, 10.1039/C4CC09944C Shao, 2019, Enhanced photovoltaic performance and thermal stability of CH3NH3PbI3 perovskite through lattice symmetrization, ACS Appl. Mater. Interfaces, 11, 740, 10.1021/acsami.8b17068 Kumar, 2016, Phase transition kinetics and surface binding states of methylammonium lead iodide perovskite, Phys. Chem. Chem. Phys., 18, 7284, 10.1039/C5CP06232B Guo, 2021, Ambient processed (110) preferred MAPbI(3) thin films for highly efficient perovskite solar cells, Nanoscale Adv., 3, 2056, 10.1039/D0NA01029D Li, 2021, Compositional effect on water adsorption on metal halide perovskites, Appl. Surf. Sci., 538, 10.1016/j.apsusc.2020.148058 Kim, 2019, Degradation of CH3NH3PbI3 perovskite materials by localized charges and its polarity dependency, J. Mater. Chem., 7, 12075, 10.1039/C9TA03180D Tong, 2015, Uncovering the veil of the degradation in perovskite CH3NH3PbI3 upon humidity exposure: a first-principles study, J. Phys. Chem. Lett., 6, 3289, 10.1021/acs.jpclett.5b01544 Dhamaniya, 2019, Unraveling the effect of crystal structure on degradation of methylammonium lead halide perovskite, ACS Appl. Mater. Interfaces, 11, 22228, 10.1021/acsami.9b00831 Martinez, 2020, Effect of high energy proton irradiation on MAPbI(3) films for space applications observed by micro-Raman spectroscopy, Mater. Adv., 1, 2068, 10.1039/D0MA00583E