Code: VASP 5.4.4

Level of theory: DFT

K-point grid: 4x2x2

Basis set definition: PAW

Comment: K-path of triclinic unit cell was used to calculate band structure. Band gaps were derived from band structure

Y. Gao, Z. Wei, P. Yoo, E. Shi, M. Zeller, C. Zhu, P. Liao, and L. Dou, Highly Stable Lead-Free Perovskite Field-Effect Transistors Incorporating Linear π‐Conjugated Organic Ligands, Journal of the American Chemical Society 141, 15577‑15585 (2019). doi: 10.1021/jacs.9b06276.

Extraction method: Manually extracted from a publication
Entry added on: June 23, 2020, 12:07 a.m.
Entry added by: Rebecca Lau Duke University
Last updated on: June 8, 2022, 4:36 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:

• Ruyi Song Chemistry department, Duke university
• Rayan C Duke University

Code: CAESER Software Suite

Level of theory: Semiempirical model: Extended Huckel Method

Comment: The atomic parameters for Sn and I determined by the X-ray structure analyses were used.

Y. Takahashi, R. Obara, K. Nakagawa, M. Nakano, J. Tokita, and T. Inabe, Tunable Charge Transport in Soluble Organic–Inorganic Hybrid Semiconductors, Chemistry of Materials 19, 6312‑6316 (2007). doi: 10.1021/cm702405c.

Extraction method: Manually extracted from a publication
Entry added on: July 9, 2020, 2:49 p.m.
Entry added by: Andrew Levin NREL
Last updated on: June 7, 2022, 5:05 p.m.
Last updated by: Rayan C Duke University
Data correctness verified by:

• Ruyi Song Chemistry department, Duke university
• Rayan C Duke University

Starting materials: PEAI salt, SnI2 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.

K. Hansen, C. Wong, C. E. McClure, B. Romrell, L. Flannery, D. Powell, K. Garden, A. Berzansky, M. Eggleston, D. King, C. Shirley, M. Beard, W. Nie, A. Schleife, J. Colton, and L. Whittaker-Brooks, Uncovering Unique Screening Effects in 2D Perovskites: Implications for Exciton and Band Gap Engineering, ResearchSquare Preprint, 1‑22 (2023). doi: https://doi.org/10.21203/rs.3.rs-2667143/v1.

Extraction method: Manual from article (Table S1)
Entry added on: June 8, 2023, 10:23 p.m.
Entry added by: Kelly Ma
Last updated on: June 8, 2023, 10:41 p.m.
Last updated by: Kelly Ma