First-principles study of fluorination of azobenzene

What is it about?

First-principles calculations based on density functional theory have been done on the technologically important liquid crystalline material azobenzene.

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Why is it important?

The orthorhombic structure of azobenzene has been sim- ulated and the structural parameters have been found out. Structures of Ortho-fluorinated and Para-fluorinated azobenzene have also been sim- ulated. Electron density of states (EDOS) have been computed in all the three cases which exhibits a narrow band gap and are looking similar to that of a semiconductor in all the three cases. Dielectric constant of the material has been computed and it has been observed that the value of dielectric constant decreases due to fluorination. Phonon modes com- puted in all the three cases show that the structure is very much stable in all the three cases.

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