Abstract The excited-state properties of molecular crystals are important for applications in organic electronic devices. TheGWapproximation 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 ofGW+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 firstGW+BSE dataset for molecular crystals. The data records include theGWquasiparticle 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 andGW+BSE quantities, and (iii) train machine learned models to help in materials discovery efforts.
more »
« less
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.
more »
« less
- 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
More Like this
-
-
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
-
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
-
The study of twisted bilayer 2D materials has revealed many interesting physics properties. A twisted moiré photonic crystal is an optical analog of twisted bilayer 2D materials. The optical properties in twisted photonic crystals have not yet been fully elucidated. In this paper, we generate 2D twisted moiré photonic crystals without physical rotation and simulate their photonic band gaps in photonic crystals formed at different twisted angles, different gradient levels, and different dielectric filling factors. At certain gradient levels, interface modes appear within the photonic band gap. The simulation reveals “tic tac toe”-like and “traffic circle”-like modes as well as ring resonance modes. These interesting discoveries in 2D twisted moiré photonic crystal may lead toward its application in integrated photonics.more » « less
-
Abstract Vertically‐stacked organic light emitting diode (OLED) microcavities form 1D metal‐dielectric photonic crystals (MDPC) with many degrees of freedom for engineering complex emission profiles. The photonic band structure of the MDPC OLED is determined by the underlying unit cell and is particularly sensitive to the properties of the metallic electrodes. The electronic requirements of microcavity OLED fabrication often necessitate dissimilar metallic electrodes to achieve good performance. This can profoundly impact the photonic properties of a MDPC by doubling the unit cell length. This work presents a MDPC OLED formed with single‐cavity unit cells by employing optically similar Ag alloys as the semi‐transparent electrode materials. The crystal is found to display a single photonic band without a band gap up to eight stacked cavities. The states within the band are evenly‐spaced and clearly resolved, which is critical for applications seeking to utilize specific photonic states. Design considerations are presented for optimizing the photonic behavior of MDPC OLEDs through selective control of the optical properties of metallic alloys.more » « less
An official website of the United States government

