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The excited-state properties of molecular crystals are important for applications in organic electronic devices. The GW approximation and Bethe-Salpeter equation (GW+BSE) is the state-of-the-art method for calculating the excited-state properties of crystalline solids with periodic boundary conditions. We present the PAH101 dataset of GW+BSE calculations for 101 molecular crystals of polycyclic aromatic hydrocarbons (PAHs) with up to ~500 atoms in the unit cell. To the best of our knowledge, this is the first GW+BSE dataset for molecular crystals. The data records include the GW quasiparticle band structure, the fundamental band gap, the static dielectric constant, the first singlet exciton energy (optical gap), the first triplet exciton energy, the dielectric function, and optical absorption spectra for light polarized along the three lattice vectors. The dataset can be used to (i) discover materials with desired electronic/optical properties, (ii) identify correlations between DFT and GW+BSE quantities, and (iii) train machine learned models to help in materials discovery efforts.
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Optical band gap engineering and comparison of conductivity of CaTiO3 and LiNbO3 doped PVDF films
This study explores the impact of CaTiO3 and LiNbO3 crystals on the optical and dielectric properties of polyvinylidene fluoride (PVDF) films. Our investigation employs UV–Visible Spectroscopy to characterize the n-π* CF related electronic transition within the PVDF matrix. We find that CaTiO3 crystals significantly decrease the composite’s band gap and dielectric properties, enhancing its electronic and optical attributes. Conversely, LiNbO3 crystals increase the band gap energy. These variations align with observed DC conductivity changes, suggesting novel functionalities for optoelectronic, sensing, and energy storage applications.
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- Award ID(s):
- 2331969
- PAR ID:
- 10525551
- Editor(s):
- Cusano, Andrea
- Publisher / Repository:
- ELSEVIER
- Date Published:
- Journal Name:
- Results in Optics
- Edition / Version:
- 1
- Volume:
- 16
- Issue:
- C
- ISSN:
- 2666-9501
- Page Range / eLocation ID:
- 100720
- Subject(s) / Keyword(s):
- Band Gap Engineering DC Conductivity Nanogenerator Perovskite Doped
- Format(s):
- Medium: X Size: 6.25MB Other: Adobe PDF
- Size(s):
- 6.25MB
- Sponsoring Org:
- National Science Foundation
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The excited-state properties of molecular crystals are important for applications in organic electronic devices. The GW approximation and Bethe-Salpeter equation (GW+BSE) is the state-of-the-art method for calculating the excited-state properties of crystalline solids with periodic boundary conditions. We present the PAH101 dataset of GW +BSE calculations for 101 molecular crystals of polycyclic aromatic hydrocarbons (PAHs) with up to ∼500 atoms in the unit cell. The data records include the GW quasiparticle band structure, the fundamental band gap, the static dielectric constant, the first singlet exciton energy (optical gap), the first triplet exciton energy, the dielectric function, and optical absorption spectra for light polarized along the three lattice vectors. In addition, the dataset includes the density functional theory (DFT) single-molecule and crystal features used in Liu et al. [npj Computational Materials, 8, 70 (2022)]. We envision the dataset being used to (i) identify correlations between DFT and GW +BSE quantities, (ii) discover materials with desired electronic/ optical properties in the dataset itself, and (iii) train machine-learned models to help in materials discovery efforts. We provide examples to illustrate these three use cases.more » « less
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The excited-state properties of molecular crystals are important for applications in organic electronic devices. The GW approximation and Bethe-Salpeter equation (GW +BSE) is the state-of-the-art method for calculating the excited-state properties of crystalline solids with periodic boundary conditions. We present the PAH101 dataset of GW +BSE calculations for 101 molecular crystals of polycyclic aromatic hydrocarbons (PAHs) with up to ∼500 atoms in the unit cell. The data records include the GW quasiparticle band structure, the fundamental band gap, the static dielectric constant, the first singlet exciton energy (optical gap), the first triplet exciton energy, the dielectric function, and optical absorption spectra for light polarized along the three lattice vectors. In addition, the dataset includes the density functional theory (DFT) single-molecule and crystal features used in Liu et al. [npj Computational Materials, 8, 70 (2022)]. We envision the dataset being used to (i) identify correlations between DFT and GW +BSE quantities, (ii) discover materials with desired electronic/ optical properties in the dataset itself, and (iii) train machine-learned models to help in materials discovery efforts. We provide examples to illustrate these three use cases.more » « less
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- Free Publicly Accessible Full Text
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Accepted Manuscript
- Journal Article:
- https://doi.org/10.1016/j.rio.2024.100720
