New methods of defining molecules electronic structure for nanoelectronics and nanophotonics

In the last decade polycyclic aromatic hydrocarbons (PAHs) attracted great interest in the diverse applied fields. PAHs became an alternative to existing nanophotonic and optoelectronic materials. The optical properties of... [ view full abstract ]

In the last decade polycyclic aromatic hydrocarbons (PAHs) attracted great interest in the diverse applied fields. PAHs became an alternative to existing nanophotonic and optoelectronic materials. The optical properties of PAHs depend on charge transfer properties and consequently electron structure of molecules. The aim of this research is to generalize our new and previous works[1,2] on defining electronic structure of molecules and materials. In particular, these methods can be applied to define the first ionization potential (IP) and the electron affinity (EA) of molecules and organic semiconductors. In our methods, unlike other conventional spectroscopic methods, substances are considered as a quantum continuum without dividing the spectrum into characteristic spectral bands of certain frequencies or wavelengths of individual functional groups and components. This approach we called Electron phenomenological spectroscopy (EPS)[1]. Unlike our previous works[1,2] within EPS we present new methods for identifying the electronic structure that based on new physical effects – the correlation of the molecular levels energy with the autocorrelation function.
Ei=γ0i+ γiK(ν) (1)
where K(ν)=∫ɛ(ν) ɛ(ν+∆ ν) – the autocorrelation function of the electron spectrum (ACFS) in visible and UF spectrum, ε(ν) – the frequency distribution function of the electron spectrum

IP=α0 + α K(ν) (2)
EA=β0 + β K(ν) (3)

We suggest that phenomen (1) is explained by strong electron interactions (i.e. each electron interact with the whole electron system)

where γ0i, γi, α0, α, β0, β – empirically determined coefficients characterize quantum interaction degree.
Thus, the new methods are performed to define characteristics of electronic structure can be applied for studying multi electron systems in optoelectronics and nanophotonics.

References
[1] M.Yu. Dolomatov J. of D.I. Mendeleev Russian Chemical Society 36 (5) (1990) 632-639.
[2] Dolomatov M.Yu., Mukaeva G.R., Shulyakovskaya D.O. J. of Materials Science and Eng. B, (2013). Vol. 3, №3. P. 183-199.
[3] Dolomatov M.Yu., Kovaleva E.A., Paimurzina N.Kh. Electrical and Data processing facilities and systems. Chapter of quantum and molecular information systems. (2015). №3.