Methylammonium lead iodide: band gap (fundamental)

Band gap (fundamental)
Fundamental band gap
Origin: computational
Band gap (fundamental) #1 - Geometry optimized with PBE

Crystal system: orthorhombic

Band gap (fundamental), eV
C. Liu, W. Huhn, K. Du, A. Vazquez-Mayagoitia, D. Dirkes, W. You, Y. Kanai, D. Mitzi, and V. Blum, Tunable Semiconductors: Control over Carrier States and Excitations in Layered Hybrid Organic-Inorganic Perovskites, Physical Review Letters 121, 146401-1‑146401-6 (2018). doi: 10.1103/PhysRevLett.121.146401.
Band gap (fundamental) #2 - Geometry optimized with PBE+MBD

Crystal system: orthorhombic

Band gap (fundamental), eV
C. Liu, W. Huhn, K. Du, A. Vazquez-Mayagoitia, D. Dirkes, W. You, Y. Kanai, D. Mitzi, and V. Blum, Tunable Semiconductors: Control over Carrier States and Excitations in Layered Hybrid Organic-Inorganic Perovskites, Physical Review Letters 121, 146401-1‑146401-6 (2018). doi: 10.1103/PhysRevLett.121.146401.
Band gap (fundamental) #3 - Geometry optimized with PBE+TS

Crystal system: orthorhombic

Band gap (fundamental), eV
C. Liu, W. Huhn, K. Du, A. Vazquez-Mayagoitia, D. Dirkes, W. You, Y. Kanai, D. Mitzi, and V. Blum, Tunable Semiconductors: Control over Carrier States and Excitations in Layered Hybrid Organic-Inorganic Perovskites, Physical Review Letters 121, 146401-1‑146401-6 (2018). doi: 10.1103/PhysRevLett.121.146401.
System description
Dimensionality: 3D
Sample type: single crystal

Code: FHI-aims

Level of theory: density functional theory

Exchange-correlation functional: HSE06 α = 0.25, ω = 0.11/bohr

Level of relativity: atomic ZORA with spin-orbit-coupling

Basis set definition: tight

Comment: Files available on NOMAD: http://nomad-repository.eu:8080/NomadRepository-1.1/doi/result/index.zul?dataset=5842555

C. Liu, W. Huhn, K. Du, A. Vazquez-Mayagoitia, D. Dirkes, W. You, Y. Kanai, D. Mitzi, and V. Blum, Tunable Semiconductors: Control over Carrier States and Excitations in Layered Hybrid Organic-Inorganic Perovskites, Physical Review Letters 121, 146401-1‑146401-6 (2018). doi: 10.1103/PhysRevLett.121.146401.

Entry added on: May 8, 2019, 10:03 p.m.
Entry added by: Xiaochen Du Duke University
Last updated on: May 27, 2019, 11:08 p.m.
Last updated by: Xiaochen Du Duke University

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Data set ID: 365 Did you find any mistakes or inconsistencies about this data? Send us a note and we'll have a look at it and send you a reply. Thanks!

Band gap (fundamental) Verified
Origin: computational
Band gap (fundamental)

Crystal system: cubic

Band gap (fundamental), eV
T. Baikie, Y. Fang, J. M. Kadro, M. Schreyer, F. Wei, S. G. Mhaisalkar, M. Graetzel, and T. J. White, Synthesis and crystal chemistry of the hybrid perovskite (CH3NH3)PbI3 for solid-state sensitised solar cell applications, Journal of Materials Chemistry 1, 5628‑5641 (2013). doi: 10.1039/c3ta10518k.
System description
Dimensionality: 3D
Sample type: single crystal

Code: CASTEP 50

Level of theory: DFT

Exchange-correlation functional: PBE-GGA

K-point grid: 4x4x4

Comment: CH3NH3+ was ignored. Refer to Page 5638; Page 5639 Figure 15 (a).

T. Baikie, Y. Fang, J. M. Kadro, M. Schreyer, F. Wei, S. G. Mhaisalkar, M. Graetzel, and T. J. White, Synthesis and crystal chemistry of the hybrid perovskite (CH3NH3)PbI3 for solid-state sensitised solar cell applications, Journal of Materials Chemistry 1, 5628‑5641 (2013). doi: 10.1039/c3ta10518k.

Extraction method: manual entry
Entry added on: May 22, 2019, 12:36 a.m.
Entry added by: Xiaochen Du Duke University
Last updated on: May 22, 2019, 12:44 a.m.
Last updated by: Xiaochen Du Duke University
Data correctness verified by:
  • Ruyi Song Chemistry department, Duke university

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Data set ID: 372 Did you find any mistakes or inconsistencies about this data? Send us a note and we'll have a look at it and send you a reply. Thanks!

Band gap (fundamental) Verified
Origin: computational
Band gap (fundamental)

Crystal system: tetragonal

Band gap (fundamental), eV
T. Baikie, Y. Fang, J. M. Kadro, M. Schreyer, F. Wei, S. G. Mhaisalkar, M. Graetzel, and T. J. White, Synthesis and crystal chemistry of the hybrid perovskite (CH3NH3)PbI3 for solid-state sensitised solar cell applications, Journal of Materials Chemistry 1, 5628‑5641 (2013). doi: 10.1039/c3ta10518k.
System description
Dimensionality: 3D
Sample type: single crystal

Code: CASTEP 50

Level of theory: DFT

Exchange-correlation functional: PBE-GGA

K-point grid: 4x4x4

Comment: CH3NH3+ was ignored. Refer to Page 5638; Page 5639 Figure 15 (b).

T. Baikie, Y. Fang, J. M. Kadro, M. Schreyer, F. Wei, S. G. Mhaisalkar, M. Graetzel, and T. J. White, Synthesis and crystal chemistry of the hybrid perovskite (CH3NH3)PbI3 for solid-state sensitised solar cell applications, Journal of Materials Chemistry 1, 5628‑5641 (2013). doi: 10.1039/c3ta10518k.

Extraction method: manual entry
Entry added on: May 22, 2019, 12:37 a.m.
Entry added by: Xiaochen Du Duke University
Last updated on: May 22, 2019, 12:45 a.m.
Last updated by: Xiaochen Du Duke University
Data correctness verified by:
  • Ruyi Song Chemistry department, Duke university

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Data set ID: 373 Did you find any mistakes or inconsistencies about this data? Send us a note and we'll have a look at it and send you a reply. Thanks!

Band gap (fundamental) Verified
Origin: computational
Band gap (fundamental)

Crystal system: orthorhombic

Band gap (fundamental), eV
T. Baikie, Y. Fang, J. M. Kadro, M. Schreyer, F. Wei, S. G. Mhaisalkar, M. Graetzel, and T. J. White, Synthesis and crystal chemistry of the hybrid perovskite (CH3NH3)PbI3 for solid-state sensitised solar cell applications, Journal of Materials Chemistry 1, 5628‑5641 (2013). doi: 10.1039/c3ta10518k.
System description
Dimensionality: 3D
Sample type: single crystal

Code: CASTEP 50

Level of theory: DFT

Exchange-correlation functional: PBE-GGA

K-point grid: 4x4x4

Comment: CH3NH3+ was ignored. Refer to Page 5638; Page 5639 Figure 17 (b).

T. Baikie, Y. Fang, J. M. Kadro, M. Schreyer, F. Wei, S. G. Mhaisalkar, M. Graetzel, and T. J. White, Synthesis and crystal chemistry of the hybrid perovskite (CH3NH3)PbI3 for solid-state sensitised solar cell applications, Journal of Materials Chemistry 1, 5628‑5641 (2013). doi: 10.1039/c3ta10518k.

Extraction method: manual entry
Entry added on: May 22, 2019, 12:41 a.m.
Entry added by: Xiaochen Du Duke University
Last updated on: May 22, 2019, 12:45 a.m.
Last updated by: Xiaochen Du Duke University
Data correctness verified by:
  • Ruyi Song Chemistry department, Duke university

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Data set ID: 374 Did you find any mistakes or inconsistencies about this data? Send us a note and we'll have a look at it and send you a reply. Thanks!

Band gap (fundamental) Verified
Origin: computational
Band gap (fundamental)

Crystal system: orthorhombic

Band gap (fundamental), eV
T. Baikie, Y. Fang, J. M. Kadro, M. Schreyer, F. Wei, S. G. Mhaisalkar, M. Graetzel, and T. J. White, Synthesis and crystal chemistry of the hybrid perovskite (CH3NH3)PbI3 for solid-state sensitised solar cell applications, Journal of Materials Chemistry 1, 5628‑5641 (2013). doi: 10.1039/c3ta10518k.
System description
Dimensionality: 3D
Sample type: single crystal

Code: CASTEP 50

Level of theory: DFT

Exchange-correlation functional: PBE-GGA

K-point grid: 4x4x4

Comment: CH3NH3+ included, SC-XRD of Synthesis ID-34. Refer to Page 5638; Page 5639 Figure 15 (c), Figure 17 (a).

T. Baikie, Y. Fang, J. M. Kadro, M. Schreyer, F. Wei, S. G. Mhaisalkar, M. Graetzel, and T. J. White, Synthesis and crystal chemistry of the hybrid perovskite (CH3NH3)PbI3 for solid-state sensitised solar cell applications, Journal of Materials Chemistry 1, 5628‑5641 (2013). doi: 10.1039/c3ta10518k.

Extraction method: manual entry
Entry added on: May 22, 2019, 12:43 a.m.
Entry added by: Xiaochen Du Duke University
Last updated on: May 22, 2019, 12:45 a.m.
Last updated by: Xiaochen Du Duke University
Data correctness verified by:
  • Ruyi Song Chemistry department, Duke university

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Data set ID: 375 Did you find any mistakes or inconsistencies about this data? Send us a note and we'll have a look at it and send you a reply. Thanks!

Band gap (fundamental)
Method: Electroabsorption
Origin: experimental (T = 15.0 K)
Band gap (fundamental)

Crystal system: unknown

Band gap (fundamental), eV
Fixed parameters:
  • temperature = 15.0 K
T. Ishihara, Optical properties of PbI-based perovskite structures, Journal of Luminescence 60-61, 269‑274 (1994). doi: https://doi.org/10.1016/0022-2313(94)90145-7.
System description
Dimensionality: 3D
Sample type: film

Starting materials: MAI salt, PbI2 salt, stoichiometric ratio 2:1

Product: spin-coated thin film

Description: Starting materials dissolved in 4:1 DMF:DMSO solvent mixture, stirred for 30 min at room temperature. Substrate: Quartz substrate with 120 nm gold layer with interdigitated fingers. Precursor solution (0.1-0.3 molar) pipetted onto substrate and spin-coated, 4000 rpm / 30 seconds, targeting film thicknesses 80-300 nm.

Method: Electroabsorption

Description: Films were spin-coated onto interdigitated Au electrode array - 45 micron distance between opposing fingers. Samples mounted in cryostat with Cu wires soldered to opposing electrode stripes. Xe lamp light spectrally filtered, focused on sample and subsequently on UV-enhanced Si photodiode detector. Sample transmission, substrate transmission, and sample electrotransmission were collected in independent scans.Absorbance and electroabsorbance were then calculated from the respective transmissions. The fundamental gap is determined by the crossover point of absorption curves measured under different electric fields in the fundamental band gap region.

Comment: Significantly more detail in paper.

T. Ishihara, Optical properties of PbI-based perovskite structures, Journal of Luminescence 60-61, 269‑274 (1994). doi: https://doi.org/10.1016/0022-2313(94)90145-7.

Extraction method: Manual from article
Entry added on: July 27, 2023, 11:22 a.m.
Entry added by: Kelly Ma
Last updated on: July 27, 2023, 11:22 a.m.
Last updated by: Kelly Ma

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Data set ID: 2363 Did you find any mistakes or inconsistencies about this data? Send us a note and we'll have a look at it and send you a reply. Thanks!


License

All data is available under the Creative Commons license with attribution clause, described here and, in its full text, here.