Enhanced Photovoltaic Property and Panchromatic Photocatalytic by Forming D‐π‐A‐Bacteriochlorin Dyads: A Computational Investigation

Abstract

Over the last few decades, the energy requirements have steadily increased along with our patterns of life and industrial growth, and presently the main energy consumption comes from fossil energy. The combustion of excessive fossil fuels produces harmful gases, which not only pollute the ecological environment but also have an adverse impact on human health. In renewable energy, photovoltaic technology has attracted extensive attention because of its safety and reliability. Dyesensitized solar cells (DSSCs), as the third generation of solar cells, have become increasingly popular technology due to the secure fabricating mechanism and low-cost. [1][2][3] Since Grätzel and O'Regan invented the first DSSC with an efficiency of 7.1%, [4] scholars all over the world have made great efforts to improve efficiency. DSSC consists of five parts: photoanode, photocathode, semiconductor, redox pair, and photosensitizer. [5] Photosensitizer converts solar energy into electric energy by light excitation, which is the core part of the DSSC and has a decisive impact on the photoelectric conversion efficiency (PCE). Organic dyes are widely used in the field of DSSC because they are convenient to obtain and easy to synthesize and purify. In addition to DSSCs, the photocatalytic method also will be decisive in handling environmental problems and alleviating the energy crunch. Nowadays, TiO 2 -based photocatalysts have attracted massive attention because of their high physical and chemical stability, low toxicity, abundance, and economics. [6,7] However, the disadvantage is the large band gap, and the clean TiO 2 only behaves with photocatalytic activity under ultraviolet irradiation. Through surface modification of the TiO 2 with a low band gap, organic photosensitizers can improve the absorption range of TiO 2 -based photocatalysts into the visible region. [8,9] In the classical organic molecules with a D-π-A structure, D is the donor group to provide electrons and π is the conjugate bridge to expand the molecular length and improve light absorption, and A is the receptor to receive electrons, then inject them into the conduction band (CB) of TiO 2 . Based on this typical structure, many researchers began synthesizing different photosensitizers and improving their efficiencies. A metal-free organic dye with a high molar absorption coefficient and D-π-A structure was synthesized by Zeng et al. The new photosensitizer featuring a binary π-bridge of dithienosilole and ethylenedioxythiophene exhibited a PCE of 7.2%. [10] Zhou et al. designed numerous D-π-A construction organic molecules with a novel tetrathienoacene group as the conjugated spacer. As a result of the extensive

DFT-Computational Modeling and TiberCAD Frameworks for Photovoltaic Performance Investigation of Copper-Based 2D Hybrid Perovskite Solar Absorbers

“…An analysis of the chemical bonding nature within the active site involving CuCl 4 and (C 6 H 10 N 2 ) was conducted using the localized orbital locator (LOL). , The LOL theory was explored to analyze the topology of the most bonding Cl23··· H18. Additionally, electron localized function (ELF) analysis has been discussed to further elucidate the electronic distributions within the active area .…”

Photophysical Properties of (E)-1-(4-(Diethyla-mino)-2-hydroxybenzylidene)-4,4-dimethylthiosemicarbazide Compound and Its Triple Fluorescence Emission Mechanism: A Theoretical Perspective

“…The excited-state intramolecular proton-transfer (ESIPT) process was a photophysical process that induced the isomerization of intramolecular hydrogen bonds (IHBs) from enol to keto in organic molecules after photoexcitation. − The presence of ESIPT resulted in a reduction of the first singlet energy level − and a redshift of the emission wavelength; − thus, the ESIPT molecule usually had a large Stokes shift. − Molecules with ESIPT properties were considered to have potential applications in fluorescence probes, − organic luminescent materials, − and biomedicine. − In 1950, Weller first reported the ESIPT process in methyl salicylate . Subsequently, numerous scholars were committed to exploring the molecular mechanism of the ESIPT reaction and its application value both experimentally and theoretically …”