2000 character limit reached
Influence of interstitial Li on the electronic properties of Li$_{x}$CsPbI$_{3}$ for photovoltaic and battery applications
Published 27 Mar 2024 in cond-mat.mtrl-sci | (2403.18601v1)
Abstract: The integrated device of a perovskite solar cell with a Li-ion battery is an innovative solution for decentralized energy storage in smart electronic devices. In this study, we examine the stability of Li ions intercalated in a CsPbI$_3$ perovskite and their effect on the electronic structure of Li$_x$CsPbI$_3$ compounds using first-principles density functional theory. Our simulations demonstrate that the insertion of Li at concentrations up to $x$ = 1 into CsPbI$_3$ is energetically possible. Moreover, we identify that the distortion of the Pb-I octahedra has the strongest impact on the change in the electronic band gap. Specifically, an increase in the amount of intercalated Li causes larger structural distortions, which in turn lead to an increasing band gap as function of the Li content.
- Y. Arora, C. Seth, and D. Khushalani, Crafting inorganic materials for use in energy capture and storage, Langmuir 35, 9101 (2018).
- H.-R. Xia, W.-T. Sun, and L.-M. Peng, Hydrothermal synthesis of organometal halide perovskites for Li-ion batteries, Chemical Communications 51, 13787 (2015).
- N. Vicente and G. Garcia-Belmonte, Methylammonium lead bromide perovskite battery anodes reversibly host high Li-ion concentrations, The Journal of Physical Chemistry Letters 8, 1371 (2017).
- A. Willoughby, Atomic diffusion in semiconductors, Reports on Progress in Physics 41, 1665 (1978).
- C. H. Henry, Limiting efficiencies of ideal single and multiple energy gap terrestrial solar cells, Journal of Applied Physics 51, 4494 (1980).
- A. Mathieson, S. Feldmann, and M. De Volder, Solid-state lithium-ion batteries as a method for doping halide perovskites with an in situ optical readout of dopant concentration, JACS Au 2, 1313 (2022).
- J. B. Hoffman, A. L. Schleper, and P. V. Kamat, Transformation of sintered CsPbBr33{}_{3}start_FLOATSUBSCRIPT 3 end_FLOATSUBSCRIPT nanocrystals to cubic CsPbI33{}_{3}start_FLOATSUBSCRIPT 3 end_FLOATSUBSCRIPT and gradient CsPbBrx𝑥{}_{x}start_FLOATSUBSCRIPT italic_x end_FLOATSUBSCRIPTI3−x3𝑥{}_{3-x}start_FLOATSUBSCRIPT 3 - italic_x end_FLOATSUBSCRIPT through halide exchange, Journal of the American Chemical Society 138, 8603 (2016).
- G. Kresse and J. Furthmüller, Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set, Computational Materials Science 6, 15 (1996).
- P. E. Blöchl, Projector augmented-wave method, Physical Review B 50, 17953 (1994).
- J. P. Perdew, K. Burke, and M. Ernzerhof, Generalized gradient approximation made simple, Physical Review Letters 77, 3865 (1996).
- H. J. Monkhorst and J. D. Pack, Special points for brillouin-zone integrations, Physical Review B 13, 5188 (1976).
- T. Bučko, J. Hafner, and J. G. Ángyán, Geometry optimization of periodic systems using internal coordinates, The Journal of Chemical Physics 122, 124508 (2005).
- A. Tkatchenko and M. Scheffler, Accurate molecular van der waals interactions from ground-state electron density and free-atom reference data, Physical Review Letters 102, 073005 (2009).
- L. G. Ferreira, M. Marques, and L. K. Teles, Approximation to density functional theory for the calculation of band gaps of semiconductors, Physical Review B 78, 125116 (2008).
- J. Gebhardt, W. Wei, and C. Elsässer, Efficient modeling workflow for accurate electronic structures of hybrid perovskites, The Journal of Physical Chemistry C 125, 18597 (2021).
- J. Klarbring, Low-energy paths for octahedral tilting in inorganic halide perovskites, Physical Review B 99, 104105 (2019).
- J. L. Knutson, J. D. Martin, and D. B. Mitzi, Tuning the band gap in hybrid tin iodide perovskite semiconductors using structural templating, Inorganic Chemistry 44, 4699 (2005).
- J. Wiktor, U. Rothlisberger, and A. Pasquarello, Predictive determination of band gaps of inorganic halide perovskites, The Journal of Physical Chemistry Letters 8, 5507 (2017).
- C. Zheng and O. Rubel, Unraveling the water degradation mechanism of CH33{}_{3}start_FLOATSUBSCRIPT 3 end_FLOATSUBSCRIPTNH33{}_{3}start_FLOATSUBSCRIPT 3 end_FLOATSUBSCRIPTPbI33{}_{3}start_FLOATSUBSCRIPT 3 end_FLOATSUBSCRIPT, The Journal of Physical Chemistry C 123, 19385 (2019).
- Y. Zhou and Y. Zhao, Chemical stability and instability of inorganic halide perovskites, Energy & Environmental Science 12, 1495 (2019).
- E. Burstein, Anomalous optical absorption limit in InSb, Physical Review 93, 632 (1954).
- H. Beck, C. Gehrmann, and D. A. Egger, Structure and binding in halide perovskites: analysis of static and dynamic effects from dispersion-corrected density functional theory, APL Materials 7, 021108 (2019).
- P. Mori-Sánchez, A. J. Cohen, and W. Yang, Localization and delocalization errors in density functional theory and implications for band-gap prediction, Physical Review Letters 100, 146401 (2008).
- J. P. Perdew and M. Levy, Physical content of the exact kohn-sham orbital energies: band gaps and derivative discontinuities, Physical Review Letters 51, 1884 (1983).
- L. J. Sham and M. Schlüter, Density-functional theory of the energy gap, Physical Review Letters 51, 1888 (1983).
- S. X. Tao, X. Cao, and P. A. Bobbert, Accurate and efficient band gap predictions of metal halide perovskites using the DFT-1/2 method: GW accuracy with DFT expense, Scientific Reports 7, 1 (2017).
- G. Makov and M. Payne, Periodic boundary conditions in ab initio calculations, Physical Review B 51, 4014 (1995).
- J. Neugebauer and M. Scheffler, Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al (111), Physical Review B 46, 16067 (1992).
- B. Luo, D. Ye, and L. Wang, Recent progress on integrated energy conversion and storage systems, Advanced Science 4, 1700104 (2017).
- P. Umari, E. Mosconi, and F. De Angelis, Relativistic GW calculations on CH33{}_{3}start_FLOATSUBSCRIPT 3 end_FLOATSUBSCRIPTNH33{}_{3}start_FLOATSUBSCRIPT 3 end_FLOATSUBSCRIPTPbI33{}_{3}start_FLOATSUBSCRIPT 3 end_FLOATSUBSCRIPT and CH33{}_{3}start_FLOATSUBSCRIPT 3 end_FLOATSUBSCRIPTNH33{}_{3}start_FLOATSUBSCRIPT 3 end_FLOATSUBSCRIPTSnI33{}_{3}start_FLOATSUBSCRIPT 3 end_FLOATSUBSCRIPT perovskites for solar cell applications, Scientific Reports 4, 1 (2014).
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