Quantum Chemical Calculations of Electronic Structure and Absorption Spectra

Quantum Chemical Calculations of Electronic Structure and Absorption Spectra for Silicon-Clonidine and Silicon-Halogen Derivative of Clonidine Solar Cells The ability of heterocyclic amines to form hybrid solar cells at room temperature has recently been demonstrated [1,2]. But the further development of such hybrids requires theoretical research to find appropriate solutions to improve the PV efficiency. To understand the functional features of silicon-organic hybrids at the atomic level, it is necessary to clearly know the geometric, electronic structure and optical characteristics of clonidine and its halogen derivatives as well as their hybrids with silicon. Therefore, the change in electron density in the system due to the replacement of hydrogen atoms by halogens (F, Cl, Br, and I) in the organic part of the hybrids was studied by quantum chemistry. Calculations of electronic structure were performed by the density functional theory (DFT) method with the exchange-correlation fun