Methodologies in Spectral Tuning of DSSC Chromophores through Rational Design and Chemical-Structure Engineering.

Qudsia Arooj,Feng Wang,Gregory J Wilson

doi:10.3390/ma12244024

Abstract

The investigation of new photosensitizers for Grätzel-type organic dye-sensitized solar cells (DSSCs) remains a topic of interest for researchers of alternative solar cell materials. Over the past 20 years, considerable and increasing research efforts have been devoted to the design and synthesis of new materials, based on “donor, π-conjugated bridge, acceptor” (D–π–A) organic dye photosensitizers. In this paper, the computational chemistry methods are outlined and the design of organic sensitizers (compounds, dyes) is discussed. With reference to recent literature reports, rational molecular design is demonstrated as an effective process to study structure–property relationships. Examples from established organic dye sensitizer structures, such as TA-St-CA, Carbz-PAHTDDT (S9), and metalloporphyrin (PZn-EDOT), are used as reference structures for an examination of this concept applied to generate systematically modified structural derivatives and hence new photosensitizers (i.e., dyes). Using computer-aided rational design (CARD), the in silico design of new chromophores targeted an improvement in spectral properties via the tuning of electronic structures by substitution of molecular fragments, as evaluated by the calculation of absorption profiles. This mini review provides important rational design strategies for engineering new organic light-absorbing compounds towards improved spectral absorption and related optoelectronic properties of chromophores for photovoltaic applications, including the dye-sensitized solar cell (DSSC).

Highlights

Our Sun is an abundant source of free and clean energy and in recent decades has driven the world to develop and improve photovoltaic devices—solar cells—that enable the capture of sunlight and conversion directly to electricity
The future of low-cost solar cells, including emerging photovoltaic technologies based on dye-sensitized solar cells (DSSCs), organic compounds, perovskite materials, and quantum dots, are in the spotlight due to their promise as a less expensive alternative that is more adaptable to broader applications than conventional silicon solar cells, which currently claim about 90% of the solar cell market [1,4]
The earliest solar cells were based on crystalline silicon wafers [8], and the majority of commercially produced residential solar panels currently still rely on this type of material due to their continued development over several decades to achieve a high light-to-electrical power conversion efficiency

Summary

Introduction

Our Sun is an abundant source of free and clean energy and in recent decades has driven the world to develop and improve photovoltaic devices—solar cells—that enable the capture of sunlight and conversion directly to electricity. Not a recent observation [1], it is well accepted that the Earth receives less than one-billionth [2,3] of the Sun’s energy emissions, yet even that tiny fraction provides the Earth with more energy in one hour than all the energy consumed by humans in an entire year [1] This has directly influenced the growth of an international solar power industry to manufacture and install solar modules worldwide at record-breaking rates over the past decade. The earliest solar cells were based on crystalline silicon wafers [8], and the majority of commercially produced residential solar panels currently still rely on this type of material due to their continued development over several decades to achieve a high light-to-electrical power conversion efficiency. To further improve the performance of thin-film photovoltaic (PV) devices, all components require systematic optimization, including new materials, with an emphasis on light-absorption structures to enhance the spectral response and increase overall photon collection properties

Methods

Results

Conclusion