Photophysical properties of zero-dimensional perovskites studied by PBE0 and GW+BSE methods

Yang, Xiuli; Mu, Sai; Shi, Hongliang; Du, Mao-Hua

doi:10.1063/5.0067614

Title: Photophysical properties of zero-dimensional perovskites studied by PBE0 and GW+BSE methods

Journal Article · Sun Nov 28 00:00:00 EST 2021 · Journal of Applied Physics

DOI:https://doi.org/10.1063/5.0067614· OSTI ID:1840147

Yang, Xiuli ^[1];

^[2];

^[1];

^[2]

Beihang Univ., Beijing (China)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Due to the exceptional photophysical properties and great potential applications in solid state lighting, zero-dimensional halide perovskites with broadband emitting have recently attracted much attention. In this work, to reveal the origin of the broadband absorption and emission spectra of 0D (C₄N₂H₁₄Br)₄SnBr_xI_6-x (x = 3), the ground state and exciton dynamics properties have been studied by hybrid PBE0 functional and the GW+BSE method. Different self-trapped excitons (STEs) are obtained, and their emission energies by PBE0 are consistent well with experimental data. By considering the vibrational broadening of emission, our calculated full width at half maximum of emission accords well with the experiment. The absorption of free exciton and STEs is also calculated by considering the quasiparticle and excitonic effect. Our results show that these light-induced trapped states can be observed by experiments, as confirmed in other similar systems by the femtosecond transient absorption spectra.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725; 11604007; 12174017

OSTI ID:: 1840147

Alternate ID(s):: OSTI ID: 1833107

Journal Information:: Journal of Applied Physics, Vol. 130, Issue 20; ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

References (31)

One-dimensional organic lead halide perovskites with efficient bluish white-light emission Yuan, Zhao; Zhou, Chenkun; Tian, Yu Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/ncomms14051	journal	January 2017
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Mechanism for Broadband White-Light Emission from Two-Dimensional (110) Hybrid Perovskites Hu, Te; Smith, Matthew D.; Dohner, Emma R. The Journal of Physical Chemistry Letters, Vol. 7, Issue 12 https://doi.org/10.1021/acs.jpclett.6b00793	journal	May 2016
Unusual defect physics in CH ₃ NH ₃ PbI ₃ perovskite solar cell absorber Yin, Wan-Jian; Shi, Tingting; Yan, Yanfa Applied Physics Letters, Vol. 104, Issue 6 https://doi.org/10.1063/1.4864778	journal	February 2014
Unraveling luminescence mechanisms in zero-dimensional halide perovskites Han, Dan; Shi, Hongliang; Ming, Wenmei Journal of Materials Chemistry C, Vol. 6, Issue 24 https://doi.org/10.1039/C8TC01291A	journal	January 2018
Optical excitation of deep defect levels in insulators within many-body perturbation theory: The $F$ center in calcium fluoride Ma, Yuchen; Rohlfing, Michael Physical Review B, Vol. 77, Issue 11 https://doi.org/10.1103/PhysRevB.77.115118	journal	March 2008
Theory of light absorption and non-radiative transitions in F-centres Huang, Kun; Rhys, Avril Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, Vol. 204, Issue 1078, p. 406-423 https://doi.org/10.1098/rspa.1950.0184	journal	December 1950
New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem Hedin, Lars Physical Review, Vol. 139, Issue 3A https://doi.org/10.1103/PhysRev.139.A796	journal	August 1965
Intrinsic White-Light Emission from Layered Hybrid Perovskites Dohner, Emma R.; Jaffe, Adam; Bradshaw, Liam R. Journal of the American Chemical Society, Vol. 136, Issue 38 https://doi.org/10.1021/ja507086b	journal	September 2014
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Density-functional theory beyond the Hohenberg-Kohn theorem Görling, Andreas Physical Review A, Vol. 59, Issue 5 https://doi.org/10.1103/PhysRevA.59.3359	journal	May 1999
Self-Assembly of Broadband White-Light Emitters Dohner, Emma R.; Hoke, Eric T.; Karunadasa, Hemamala I. Journal of the American Chemical Society, Vol. 136, Issue 5 https://doi.org/10.1021/ja411045r	journal	January 2014
Discrete Electronic Bands in Semiconductors and Insulators: Potential High-Light-Yield Scintillators Shi, Hongliang; Du, Mao-Hua Physical Review Applied, Vol. 3, Issue 5 https://doi.org/10.1103/PhysRevApplied.3.054005	journal	May 2015
Electron-Hole Diffusion Lengths Exceeding 1 Micrometer in an Organometal Trihalide Perovskite Absorber Stranks, S. D.; Eperon, G. E.; Grancini, G. Science, Vol. 342, Issue 6156, p. 341-344 https://doi.org/10.1126/science.1243982	journal	October 2013
Photoresponse of CsPbBr ₃ and Cs ₄ PbBr ₆ Perovskite Single Crystals Cha, Ji-Hyun; Han, Jae Hoon; Yin, Wenping The Journal of Physical Chemistry Letters, Vol. 8, Issue 3 https://doi.org/10.1021/acs.jpclett.6b02763	journal	January 2017
Luminescent zero-dimensional organic metal halide hybrids with near-unity quantum efficiency Zhou, Chenkun; Lin, Haoran; Tian, Yu Chemical Science, Vol. 9, Issue 3 https://doi.org/10.1039/C7SC04539E	journal	January 2018
Intrinsic Self‐Trapped Emission in 0D Lead‐Free (C ₄ H ₁₄ N ₂ ) ₂ In ₂ Br ₁₀ Single Crystal Zhou, Lei; Liao, Jin‐Feng; Huang, Zeng‐Guang Angewandte Chemie International Edition, Vol. 58, Issue 43 https://doi.org/10.1002/anie.201907503	journal	October 2019
A Zero-Dimensional Organic Seesaw-Shaped Tin Bromide with Highly Efficient Strongly Stokes-Shifted Deep-Red Emission Zhou, Chenkun; Lin, Haoran; Shi, Hongliang Angewandte Chemie International Edition, Vol. 57, Issue 4 https://doi.org/10.1002/anie.201710383	journal	December 2017
Tutorial: Defects in semiconductors—Combining experiment and theory Alkauskas, Audrius; McCluskey, Matthew D.; Van de Walle, Chris G. Journal of Applied Physics, Vol. 119, Issue 18 https://doi.org/10.1063/1.4948245	journal	May 2016
Bright light-emitting diodes based on organometal halide perovskite Tan, Zhi-Kuang; Moghaddam, Reza Saberi; Lai, May Ling Nature Nanotechnology, Vol. 9, Issue 9 https://doi.org/10.1038/nnano.2014.149	journal	August 2014
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
The density functional formalism, its applications and prospects Jones, R. O.; Gunnarsson, O. Reviews of Modern Physics, Vol. 61, Issue 3 https://doi.org/10.1103/RevModPhys.61.689	journal	July 1989
Impact of metal $n s^{2}$ lone pair on luminescence quantum efficiency in low-dimensional halide perovskites Shi, Hongliang; Han, Dan; Chen, Shiyou Physical Review Materials, Vol. 3, Issue 3 https://doi.org/10.1103/PhysRevMaterials.3.034604	journal	March 2019
White-Light Emission from Layered Halide Perovskites Smith, Matthew D.; Karunadasa, Hemamala I. Accounts of Chemical Research, Vol. 51, Issue 3 https://doi.org/10.1021/acs.accounts.7b00433	journal	February 2018
Electron–phonon coupling in hybrid lead halide perovskites Wright, Adam D.; Verdi, Carla; Milot, Rebecca L. Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms11755	journal	May 2016
Rationale for mixing exact exchange with density functional approximations Perdew, John P.; Ernzerhof, Matthias; Burke, Kieron The Journal of Chemical Physics, Vol. 105, Issue 22, p. 9982-9985 https://doi.org/10.1063/1.472933	journal	December 1996
Influence of electron-phonon interaction on the optical properties of III nitride semiconductors Zhang, X. B.; Taliercio, T.; Kolliakos, S. Journal of Physics: Condensed Matter, Vol. 13, Issue 32 https://doi.org/10.1088/0953-8984/13/32/312	journal	July 2001
Highly Efficient Broadband Yellow Phosphor Based on Zero-Dimensional Tin Mixed-Halide Perovskite Zhou, Chenkun; Tian, Yu; Yuan, Zhao ACS Applied Materials & Interfaces, Vol. 9, Issue 51 https://doi.org/10.1021/acsami.7b12862	journal	December 2017
Quasiparticle band structures and optical properties of strained monolayer MoS $_{2}$ and WS $_{2}$ Shi, Hongliang; Pan, Hui; Zhang, Yong-Wei Physical Review B, Vol. 87, Issue 15 https://doi.org/10.1103/PhysRevB.87.155304	journal	April 2013
A Relativistic Equation for Bound-State Problems Salpeter, E. E.; Bethe, H. A. Physical Review, Vol. 84, Issue 6 https://doi.org/10.1103/PhysRev.84.1232	journal	December 1951
First-Principles Optical Spectra for $F$ Centers in MgO Rinke, Patrick; Schleife, André; Kioupakis, Emmanouil Physical Review Letters, Vol. 108, Issue 12 https://doi.org/10.1103/PhysRevLett.108.126404	journal	March 2012

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