Computational Design and Selection of Optimal Organic Photovoltaic Materials

Abstract

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First principles high throughput screening of oxynitrides for water-splitting photocatalysts

“…High throughput computational screening whereby one computationally assesses key properties of a large number of compounds for a given application has shown its merit in many fields, such as the design of new battery materials [4][5][6][7], thermoelectric materials [8,9], piezoelectric materials [10], and organic photovoltaic materials [11][12][13]. The development of 2/30 ab-initio property prediction methods and their automation makes it possible to examine thousands of material candidates for a few desired properties [14,15].…”

What Is High-Throughput Virtual Screening? A Perspective from Organic Materials Discovery

“…For instance, using constrains based on synthetic accessibility, O'Boyle et al reduced a set from potentially 800 million combinations to a mere 60 thousand in a search for organic photovoltaic materials. (32,33) There is, however, a tradeoff to encoding these soft constraints into hard algorithmic rules: since only what is in the library gets to be screened, one risks leaving out of the process molecules that are harder to make but perhaps have game-changing properties: the high-risk high-reward scenario. It would be desirable then, to assess synthetic availability just like any other property along its own scale, and molecules can be judged globally.…”

Accelerated computational discovery of high-performance materials for organic photovoltaics by means of cheminformatics

“…10,11 Approaches that involve the in silico screening of potential organic semiconductors for OPV applications can aid in accelerating the discovery of high-efficiency materials. [12][13][14] In this perspective, we review the recent progress of semiconductor polymers for plastic solar cells, and later present the basic ideas of cheminformatics (chemical informatics) for the search of novel organic photovoltaic materials. We adopt the use of physicochemical and topological descriptors, which are commonly known and employed in drug discovery, for the identification of promising organic semiconductors with desired current-voltage characteristics and high power conversion efficiencies.…”