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PreprintCC BYChemRxiv

Density Functional Theory of Dion-Jacobson Double Perovskite Halides

  • Sarang Srikanth1,2,3
  • Neshwanth Kumar Tene3
  • Srinagesh Kumar Potluri2,3
  • Adam Malofsky3
  • Micheal Annis2
  1. 1William Mason High School, 6100 Mason Montgomery Rd, Mason, Ohio, USA, 45040
  2. 2ChemPrise, 1776 Mentor Ave Ste 188, Cincinnati, Ohio, USA, 45212
  3. 3NanoCatalytics, 1776 Mentor Ave, Cincinnati, Ohio, USA, 45212
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Abstract

First-principles density functional theory was used to study six (four unreported) hybrid layered double perovskites of the Dion-Jacobson A2MM ′′′ X8 family. All 6 compounds consist of organic diamines that bridge rock-saltordered inorganic octahedra, with Ag+ as the M ′ site and Bi+3/Sb+3 as the M′′′ site. Both aliphatic (1,3-diaminopropane [PDA], 1,4-diaminobutane [BDA], 1,8-diaminooctane [ODA]) and aromatic (para-phenylenediamine [PPDA]) spac-ers are investigated, revealing how composition affects the band gap character and magnitude. Formation energy analysis using the DFT-D3 method reveals negative formation energies with respect to relevant precursors. Furthermore, calculations using the complex dielectric function reveal key optical properties, including absorption coefficients, refractive indices, and complex permittivity.

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Cite

BibTeXRIS
BibTeX
@misc{srikanth2026density,
  title = {{Density Functional Theory of Dion-Jacobson Double Perovskite Halides}},
  author = {Sarang Srikanth and Neshwanth Kumar Tene and Srinagesh Kumar Potluri and Adam Malofsky and Micheal Annis},
  howpublished = {ChemRxiv},
  year = {2026},
  month = oct,
  doi = {10.26434/chemrxiv.15010279/v1},
  url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010279/v1},
  note = {CC BY},
}
RIS
TY  - UNPB
TI  - Density Functional Theory of Dion-Jacobson Double Perovskite Halides
AU  - Sarang Srikanth
AU  - Neshwanth Kumar Tene
AU  - Srinagesh Kumar Potluri
AU  - Adam Malofsky
AU  - Micheal Annis
PY  - 2026
DA  - 2026/10/12
PB  - ChemRxiv
DO  - 10.26434/chemrxiv.15010279/v1
UR  - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010279/v1
AB  - First-principles density functional theory was used to study six (four unreported) hybrid layered double perovskites of the Dion-Jacobson A2MM ′′′ X8 family. All 6 compounds consist of organic diamines that bridge rock-saltordered inorganic octahedra, with Ag+ as the M ′ site and Bi+3/Sb+3 as the M′′′ site. Both aliphatic (1,3-diaminopropane [PDA], 1,4-diaminobutane [BDA], 1,8-diaminooctane [ODA]) and aromatic (para-phenylenediamine [PPDA]) spac-ers are investigated, revealing how composition affects the band gap character and magnitude. Formation energy analysis using the DFT-D3 method reveals negative formation energies with respect to relevant precursors. Furthermore, calculations using the complex dielectric function reveal key optical properties, including absorption coefficients, refractive indices, and complex permittivity.
ER  -