Electro-optical and charge transport properties of chalcone derivatives using a dual approach from molecule to material level simulations

In this study, three chalcone derivatives with a basic skeleton of [1,100-biphenyl]-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one are investigated. The basic skeleton was modified with the addition of three-terminal groups including hydrogen (1), methyl (2), and methoxy group (3). Using CASTEP Module, the optoelectronic properties are evaluated. The solid-state geometries of these systems are explored within the periodic boundary conditions (PBC). Among these systems, system 3 is found much better in terms of electron transport and optical properties such as dielectric function, absorption, conductivity, reflectivity, loss function, and refractive index. System 3 showed a higher dielectric function value about 3.7 at 1.8 eV thereby absorption 6.9 × 104 cm−1 at 300 nm and conductivity 1.2 fs−1 at 3.5 eV in the (0 0 1) plane. Furthermore, system 3 exhibited a high reflectivity and loss function in the (0 1 0) plane. Electronic band structure, the density of state, and electronic coupling analysis also reveal that system 3 has a potential application in charge transport devices. The study of electronic couplings that dominate the slowest electron hopping in a potential conductive path is roughly four to ten times larger for the holes than for the electrons. The transport pathways in systems 1 and 2 are 2D, while 1D in system 3. The bottleneck rate for electron transport is expected to be ~25 faster for system 3 than the other systems. This system 3 shows an excellent potential both at molecular and bulk levels for efficient charge transport material.