First-principles calculations of phonons and Raman spectra in monoclinic CsSnCl3

Huang, Ling-yi; Lambrecht, Walter R.  L.

doi:10.1103/PhysRevB.91.075206

Title: First-principles calculations of phonons and Raman spectra in monoclinic $CsSnCl_{3}$

Journal Article · Fri Feb 20 00:00:00 EST 2015 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.91.075206· OSTI ID:1593453

Huang, Ling-yi ^[1];

^[1]

Case Western Reserve Univ., Cleveland, OH (United States)

Density functional perturbation theory is used here to calculate the phonons at the zone center for monoclinic CsSnCl₃. Furthermore, we report the calculated normal mode frequencies classified according to irreducible representations for both infrared-active and Raman-active modes. We also report the dielectric constants and Born-effective charges and investigate the anisotropy of the nonanalyticities near the zone center. The first-principles calculated Raman-active phonon frequencies and simulated Raman spectra are compared with experimental results from literature. We find that aside from the first-order allowed Raman modes of A_g and B_g symmetries, forbidden LO Raman modes appear prominently in the measured spectra. Several of these modes are close to or coincide with allowed modes and alter their intensity, while others appear as separate otherwise unexplained peaks. With this interpretation, good agreement is obtained with experimental mode frequencies to within a few cm^-1.

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Research Organization:: Case Western Reserve Univ., Cleveland, OH (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0008933; ER-46874-SC0008933

OSTI ID:: 1593453

Alternate ID(s):: OSTI ID: 1179977

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Vol. 91, Issue 7; ISSN 1098-0121

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 9 works

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References (29)

Crystal Structure and Phase Transition of Cesium Trichlorostannate(II). Poulsen, Finn Reibke; Rasmussen, Svend Erik; Haaland, Arne Acta Chemica Scandinavica, Vol. 24 https://doi.org/10.3891/acta.chem.scand.24-0150	journal	January 1970
75. Raman effect and solvent extraction. Part III. Spectra of the trichlorostannite and tribromostannite ions Woodward, L. A.; Taylor, M. J. Journal of the Chemical Society (Resumed) https://doi.org/10.1039/jr9620000407	journal	January 1962
High pressure phase transition studies of CsSnCl3 Shen, Z. X.; Loo, W. L.; Kuok, M. H. Journal of Molecular Structure, Vol. 326 https://doi.org/10.1016/0022-2860(94)08341-X	journal	September 1994
Electronic band structure, phonons, and exciton binding energies of halide perovskites CsSnCl $_{3}$ , CsSnBr $_{3}$ , and CsSnI $_{3}$ Huang, Ling-yi; Lambrecht, Walter R. L. Physical Review B, Vol. 88, Issue 16 https://doi.org/10.1103/PhysRevB.88.165203	journal	October 2013
Low-temperature processed meso-superstructured to thin-film perovskite solar cells Ball, James M.; Lee, Michael M.; Hey, Andrew Energy & Environmental Science, Vol. 6, Issue 6 https://doi.org/10.1039/c3ee40810h	journal	January 2013
Enhancement of Perovskite-Based Solar Cells Employing Core–Shell Metal Nanoparticles Zhang, Wei; Saliba, Michael; Stranks, Samuel D. Nano Letters, Vol. 13, Issue 9 https://doi.org/10.1021/nl4024287	journal	August 2013
All-solid-state dye-sensitized solar cells with high efficiency Chung, In; Lee, Byunghong; He, Jiaqing Nature, Vol. 485, Issue 7399, p. 486-489 https://doi.org/10.1038/nature11067	journal	May 2012
Raman study of the phase transition in CsSnCl3 Kuok, M. H. Journal of Raman Spectroscopy, Vol. 23, Issue 4 https://doi.org/10.1002/jrs.1250230406	journal	April 1992
Perovskites under the Sun Antonietta Loi, Maria; Hummelen, Jan C. Nature Materials, Vol. 12, Issue 12 https://doi.org/10.1038/nmat3815	journal	November 2013
Dielectric constants and lattice vibrations Cochran, W.; Cowley, R. A. Journal of Physics and Chemistry of Solids, Vol. 23, Issue 5 https://doi.org/10.1016/0022-3697(62)90084-7	journal	May 1962
Sequential deposition as a route to high-performance perovskite-sensitized solar cells Burschka, Julian; Pellet, Norman; Moon, Soo-Jin Nature, Vol. 499, Issue 7458, p. 316-319 https://doi.org/10.1038/nature12340	journal	July 2013
Breakdown of Selection Rules in Resonance Raman Scattering Martin, Richard M.; Damen, T. C. Physical Review Letters, Vol. 26, Issue 2 https://doi.org/10.1103/PhysRevLett.26.86	journal	January 1971
First-principles computation of material properties: the ABINIT software project Gonze, X.; Beuken, J. -M.; Caracas, R. Computational Materials Science, Vol. 25, Issue 3 https://doi.org/10.1016/S0927-0256(02)00325-7	journal	November 2002
Sub-150 °C processed meso-superstructured perovskite solar cells with enhanced efficiency Wojciechowski, Konrad; Saliba, Michael; Leijtens, Tomas Energy Environ. Sci., Vol. 7, Issue 3 https://doi.org/10.1039/C3EE43707H	journal	January 2014
Morphological Control for High Performance, Solution-Processed Planar Heterojunction Perovskite Solar Cells Eperon, Giles E.; Burlakov, Victor M.; Docampo, Pablo Advanced Functional Materials, Vol. 24, Issue 1, p. 151-157 https://doi.org/10.1002/adfm.201302090	journal	September 2013
Formamidinium lead trihalide: a broadly tunable perovskite for efficient planar heterojunction solar cells Eperon, Giles E.; Stranks, Samuel D.; Menelaou, Christopher Energy & Environmental Science, Vol. 7, Issue 3 https://doi.org/10.1039/c3ee43822h	journal	January 2014
Efficient planar heterojunction perovskite solar cells by vapour deposition Liu, Mingzhen; Johnston, Michael B.; Snaith, Henry J. Nature, Vol. 501, Issue 7467, p. 395-398 https://doi.org/10.1038/nature12509	journal	September 2013
Efficient Hybrid Solar Cells Based on Meso-Superstructured Organometal Halide Perovskites Lee, M. M.; Teuscher, J.; Miyasaka, T. Science, Vol. 338, Issue 6107, p. 643-647 https://doi.org/10.1126/science.1228604	journal	October 2012
First-principles responses of solids to atomic displacements and homogeneous electric fields: Implementation of a conjugate-gradient algorithm Gonze, Xavier Physical Review B, Vol. 55, Issue 16 https://doi.org/10.1103/PhysRevB.55.10337	journal	April 1997
Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory Gonze, Xavier; Lee, Changyol Physical Review B, Vol. 55, Issue 16 https://doi.org/10.1103/PhysRevB.55.10355	journal	April 1997
Raman Spectra of Cesium Trichlorostannate(II) Kuok, M. H. physica status solidi (b), Vol. 141, Issue 2 https://doi.org/10.1002/pssb.2221410245	journal	June 1987
Relativistic quasiparticle self-consistent electronic structure of hybrid halide perovskite photovoltaic absorbers Brivio, Federico; Butler, Keith T.; Walsh, Aron Physical Review B, Vol. 89, Issue 15 https://doi.org/10.1103/PhysRevB.89.155204	journal	April 2014
Atomistic Origins of High-Performance in Hybrid Halide Perovskite Solar Cells Frost, Jarvist M.; Butler, Keith T.; Brivio, Federico Nano Letters, Vol. 14, Issue 5 https://doi.org/10.1021/nl500390f	journal	April 2014
Fundamentals of Semiconductors Yu, Peter Y.; Cardona, Manuel Graduate Texts in Physics https://doi.org/10.1007/978-3-642-00710-1	book	January 2010
Lattice dynamics in perovskite halides $CsSn X_{3}$ with $X = I, Br, Cl$ Huang, Ling-yi; Lambrecht, Walter R. L. Physical Review B, Vol. 90, Issue 19 https://doi.org/10.1103/PhysRevB.90.195201	journal	November 2014
Perovskite-Based Solar Cells Hodes, G. Science, Vol. 342, Issue 6156 https://doi.org/10.1126/science.1245473	journal	October 2013
CsSnI₃ : Semiconductor or Metal? High Electrical Conductivity and Strong Near-Infrared Photoluminescence from a Single Material. High Hole Mobility and Phase-Transitions Chung, In; Song, Jung-Hwan; Im, Jino Journal of the American Chemical Society, Vol. 134, Issue 20, p. 8579-8587 https://doi.org/10.1021/ja301539s	journal	May 2012
Lead Iodide Perovskite Sensitized All-Solid-State Submicron Thin Film Mesoscopic Solar Cell with Efficiency Exceeding 9% Kim, Hui-Seon; Lee, Chang-Ryul; Im, Jeong-Hyeok Scientific Reports, Vol. 2, Issue 1 https://doi.org/10.1038/srep00591	journal	August 2012
Theory of the One-Phonon Resonance Raman Effect Martin, Richard M. Physical Review B, Vol. 4, Issue 10 https://doi.org/10.1103/PhysRevB.4.3676	journal	November 1971

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Phonon order and reststrahlen bands of polar vibrations in crystals with monoclinic symmetry Schubert, Mathias; Mock, Alyssa; Korlacki, Rafał Physical Review B, Vol. 99, Issue 4 https://doi.org/10.1103/physrevb.99.041201	journal	January 2019
Phonon order and reststrahlen bands of polar vibrations in crystals with monoclinic symmetry Schubert, M.; Korlacki, A. Mock. R.; Darakchieva, V. arXiv https://doi.org/10.48550/arxiv.1807.08369	text	January 2018

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