Scholarlink

<p>In this study, we investigated the possibility of nanocomposite formation between polyvinylidene fluoride (PVDF) and perovskite Cs<sub>2</sub>SnF<sub>3</sub>I<sub>3</sub> using density functional theory (DFT). The Gibbs free energy changes of about − 23&#xa0;kcal/mol observed during the formation of the complexes indicates that this process is thermodynamically feasible. The NBO and AIM results also confirmed that the interactions of a physical nature at several points between PVDF and this perovskite cause this favorable interaction. The gap energy value of Cs<sub>2</sub>SnF<sub>3</sub>I<sub>3</sub> 3.629&#xa0;eV and its composites were obtained 3.255&#xa0;eV, which indicates that their optical excitation occurs at short wavelengths of light, namely near ultraviolet and violet-blue. The study of UV-vis spectra of this perovskite and its complexes with PVDF showed that the creation of composites, in addition to changing the wavelength of absorption peaks towards visible light, can also increase the absorption intensity. The polarity study also showed that due to the composite of Cs<sub>2</sub>SnF<sub>3</sub>I<sub>3</sub> with PVDF, its dipole moment increased from 10.28 to 14.71 Debye. In addition, the polarizability coefficient and the first hyperpolarizability coefficient also increased with the increase in the number of perovskite units in the composites, improving their optical properties.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Microscopic insight into the role of PVDF in improving the phototronic properties of a tin-derived perovskite in their nanocomposite

  • 期刊论文

  • 出版模式：

    开放获取

  • 发表日期：

    2026年2月10日

查看全文
  • Abbas Heshmati Jannat Magham,
  • Afsaneh Rezaei,
  • Davood Ajloo

摘要

In this study, we investigated the possibility of nanocomposite formation between polyvinylidene fluoride (PVDF) and perovskite Cs2SnF3I3 using density functional theory (DFT). The Gibbs free energy changes of about − 23 kcal/mol observed during the formation of the complexes indicates that this process is thermodynamically feasible. The NBO and AIM results also confirmed that the interactions of a physical nature at several points between PVDF and this perovskite cause this favorable interaction. The gap energy value of Cs2SnF3I3 3.629 eV and its composites were obtained 3.255 eV, which indicates that their optical excitation occurs at short wavelengths of light, namely near ultraviolet and violet-blue. The study of UV-vis spectra of this perovskite and its complexes with PVDF showed that the creation of composites, in addition to changing the wavelength of absorption peaks towards visible light, can also increase the absorption intensity. The polarity study also showed that due to the composite of Cs2SnF3I3 with PVDF, its dipole moment increased from 10.28 to 14.71 Debye. In addition, the polarizability coefficient and the first hyperpolarizability coefficient also increased with the increase in the number of perovskite units in the composites, improving their optical properties.