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<p>The excited-state properties of molecular crystals are important for applications in organic electronic devices. The <i>G</i><i>W</i> approximation and Bethe-Salpeter equation (<i>G</i><i>W</i>+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 <i>G</i><i>W</i>+BSE calculations for 101 molecular crystals of polycyclic aromatic hydrocarbons (PAHs) with up to &#xa0;~500 atoms in the unit cell. To the best of our knowledge, this is the first <i>G</i><i>W</i>+BSE dataset for molecular crystals. The data records include the <i>G</i><i>W</i> 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 <i>G</i><i>W</i>+BSE quantities, and (iii) train machine learned models to help in materials discovery efforts.</p>

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PAH101: A GW+BSE Dataset of 101 Polycyclic Aromatic Hydrocarbon (PAH) Molecular Crystals

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年4月23日

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  • Siyu Gao,
  • Xingyu Liu,
  • Yiqun Luo,
  • Xiaopeng Wang,
  • Kaiji Zhao,
  • Vincent Chang,
  • Bohdan Schatschneider,
  • Noa Marom

摘要

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.