Exploring the Photovoltaic Properties of Metal Bipyridine Complexes (Metal = Fe, Zn, Cr, and Ru) by Density Functional Theory

Abstract

The synthesis and characterisation of mononuclear Fe complexes were carried out by using bipyridine (Compound1) at ambient conditions. Additionally, three more derivatives were designed by substituting the central Fe metal with Zn, Cr, and Ru (Compound2, Compound3, and Compound4), respectively. The ground state geometry calculations were carried out by using density functional theory (DFT) at B3LYP/6-31G** (LANL2DZ) level of theory. We shed light on the frontier molecular orbitals, electronic properties, photovoltaic parameters, and structure–property relationship. The open-circuit voltage is a promising parameter that considerably affects the photovoltaic performance; thus, we have estimated its value by considering the complexes as donors whereas TiO2and/or Si were used as acceptors. The solar cell performance behaviour was also studied by shedding light on the band alignment and energy level offset.

Exploring the electronic, optical and charge transfer properties of acene-based organic semiconductor materials

“…Previously, it has been found that upon ionization B3LYP [38,39] of DFT [35,[40][41][42][43][44] gave the best geometries as compared to other functionals [45]. Also, the experimental geometries were reproduced by DFT at the B3LYP [46] and 6-31G** basis set [47].…”

A Study of Treatment of Reactive Red 45 Dye by Advanced Oxidation Processes and Toxicity Evaluation Using Bioassays

“…The chemical oxidation method using hydrogen peroxide, potassium permanganate, chlorine, ozone, etc., to remove pollutants also has some limitations as it is a time-consuming process [4]. The AOP is an effective method that has gained more attention in decontaminating water-containing dyes [5]. During AOP, a strong oxidizing species ( • OH) is produced which converts the toxic organic compounds into simple and less toxic compounds via a chain reaction [6].…”

“…The AOP is advantageous to other treatment methods as it is reliable, easy to handle, reduces manpower, and has the potential to degrade and detoxify the organic matter without producing a secondary pollutant [7]. Various AOPs based on ozonation, peroxone, UV/O 3 , UV/H 2 O 2 , gamma/H 2 O 2 , UV/TiO 2 , and UV/ZnO have been employed to degrade textile waste effluents [5][6][7][8]. UV radiation in the presence of H 2 O 2 can decompose the dye molecules effectively according to the following Equations ( 1) and (2) [9].…”