期刊
THEORETICAL CHEMISTRY ACCOUNTS
卷 138, 期 2, 页码 -出版社
SPRINGER
DOI: 10.1007/s00214-018-2406-x
关键词
Dipole moment; Dipole polarizability; First hyperpolarizability; Azo dyes; DFT
资金
- Brazilian funding agency [CAPES]
- Brazilian funding agency [CNPq] [427527/2016-3]
Advances in photonics and optoelectronics depend on proposing new materials with well-defined nonlinear optics properties. Based on the foundations of density functional theory, this work presents a systematic investigation of linear and nonlinear optical properties of methyl orange, a well-known azo dye. Structural changes from alkaline to acidic structures drastically boost all investigated properties. For instance, the material dipole polarizability starts from an isotropic condition (iso>) to an anisotropic behavior (iso<). The first hyperpolarizabilities are also strongly tuned varying from 18.9 x 10-30 esu. A careful analysis of frontier molecular orbitals indicates proper wide-bandgap semiconductor energy gap (3.22 eV) and associates the highest hyperpolarizabilities to the lowest energy gap, which means semiconductor molecules with intense nonlinear optical activity.
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