Nanoarchitectonics of n-type organic semiconductors polymerized by Cu(0)-mediated RDRP of acrylates based monomers

Abstract

Metal silicates, obtained from abundant components in Earth's crust, could offer desirable activity and selectivity in catalytic applications. In this study, density functional theory (DFT), time-dependent DFT (TD-DFT), and Hartree-Fock (HF) calculations were employed to compute specified features of acrylates-based n-type organic semiconductors synthesized by copper(0)-mediated reversible deactivation radical polymerization (Cu0-RDRP). After performing the molecular optimization, particular features of the synthesized semiconductor structure were captured including IR, 1H and 13C NMR, and UV–visible spectra, TDOS spectrum, HOMO and LUMO patterns, and energy gap. Lastly, the contour electron density surface (ESP) and molecular electrostatic potential (MEP) plots were also computed utilizing the gauge independent atomic orbital (GIAO) approach. These analyses reveal existence of an electron cloud around the semiconductor. The role of atomic charge for the transmission of electrons has been well shown in changing cloud charge around the acrylate monomer after polymerization as well as in changing the negative charge from organic to inorganic area in the polymer. According to these analyses, well-agreeable compatibility was attained with by comparing our theoretical simulation data on the acrylate-based n-type organic semiconductors and the reported experimental results in literature.