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Effect of HfO_2 on the dielectric, optoelectronic and energy harvesting properties of PVDF

机译：HfO_2对PVDF的介电，光电和能量收集特性的影响

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In this article, energy recovery based on PVDF doped with HfO2 is proposed. The free energy of CH2=CF2 is determined in different base with the B3LPY functional. The basis set LanL2DZ was chosen because it takes into account the atom of hafnium of atomic number Z = 72 which exceeds the extension of some basis sets. In addition, LanL2DZ gives an accurate result and a reasonable computing time. The geometries of the molecules were optimized with B3LPY/LanL2DZ. The motivation of this study is the improvement of the optoelectronic, dielectric and piezoelectric properties of PVDF by introducing HfO2 into its matrix. We determined the parameters of (-CH2-CF2-)(3) center dot xHfO(2) and identified the effect of HfO2 on the PVDF. It appears that the permittivity of the modified PVDF increases. When the PVDF is doped once or twice, a fluorine atom is captured by the hafnium. The migration of fluorine towards HfO2 considerably favors the electric polarization of the molecule. It then results in an important dipole moment with a polar phase undoubtedly favored. Our results show that the molecule (-CH2-CF2-)(3) center dot HfO2 is a good dielectric material (E g = 5.90 eV) and can be a good piezoelectric material. The electronic affinity of the modified PVDF is significantly higher than that of virgin PVDF. This demonstrates that HfO2-doped PVDF is more stable than virgin PVDF. The piezoelectric properties are significantly improved. The piezoelectric coefficient varies between 13.111 and 25.635 pC N-1 for the modified PVDF compared to 11.979 pC N-1 for the virgin PVDF. In conclusion, HfO2 improves the dielectric, optoelectronic and piezoelectric properties of PVDF.
机译：本文提出了一种基于HfO2掺杂的PVDF的能量回收方法。 CH2 = CF2的自由能是在具有B3LPY官能度的不同碱中确定的。选择基集LanL2DZ是因为它考虑了原子序数Z = 72的ha原子，该原子超出了某些基集的扩展范围。此外，LanL2DZ还可以提供准确的结果和合理的计算时间。使用B3LPY / LanL2DZ优化了分子的几何形状。这项研究的目的是通过将HfO2引入其基质中来改善PVDF的光电，介电和压电性能。我们确定了（-CH2-CF2-）（3）中心点xHfO（2）的参数，并确定了HfO2对PVDF的影响。看来改性PVDF的介电常数增加。当PVDF掺杂一次或两次时，a会捕获氟原子。氟向HfO2的迁移大大促进了分子的电极化。然后，它会产生重要的偶极矩，并且无疑会偏向极性相位。我们的结果表明，分子（-CH2-CF2-）（3）中心点HfO2是良好的介电材料（E g = 5.90 eV），并且可以是良好的压电材料。改性的PVDF的电子亲和力明显高于纯PVDF的电子亲和力。这表明HfO2掺杂的PVDF比纯PVDF更稳定。压电性能得到显着改善。改性PVDF的压电系数在13.111和25.635 pC N-1之间变化，而原始PVDF的压电系数为11.979 pC N-1之间。总之，HfO2改善了PVDF的介电，光电和压电特性。

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