Tuning the electronic properties of polymers is of {great|fantastic|excellent|wonderful|good|terrific} {importance|significance|value} in designing {highly|extremely|very|hugely} {efficient|effective} organic solar cells. Noncovalent intramolecular interactions {have been|happen to be|have already been} {often|frequently|usually|typically|generally|normally} {used|utilized|employed|utilised|applied|made use of} as conformational {control|manage|handle} to {enhance|improve|boost} the planarity of polymers or molecules, which {may|might|could|may possibly|may well|may perhaps} {reduce|decrease|minimize|lessen|lower|cut down} band gaps and {promote|market} charge transfer. {However|Nevertheless|Nonetheless|Even so|On the other hand|Having said that}, {it is|it’s|it really is|it truly is|it can be|it is actually} {little|small|tiny} {known|recognized|identified} if noncovalent interactions {may|might|could|may possibly|may well|may perhaps} alter the electronic properties of conjugated polymers {through|via|by means of|by way of} some mechanism {other than|apart from|aside from|besides} the conformational {control|manage|handle}. {Here|Right here}, we studied the effects of {various|numerous|different|a variety of|several|many} noncovalent interactions, {including|such as|which includes|like} sulfur-nitrogen, sulfur-oxygen, sulfur-fluorine, oxygen-nitrogen, oxygen-fluorine, and nitrogen-fluorine, {on the|around the} elec- tronic properties of polymers with planar geometry {using|utilizing|making use of|employing|working with|applying} unconstrained and constrained density functional theory. We {found|discovered|identified|located} that the sulfur-nitrogen intramolecular interaction {may|might|could|may possibly|may well|may perhaps} {reduce|decrease|minimize|lessen|lower|cut down} the band gaps of polymers and {enhance|improve|boost} the charge transfer {more|much more|a lot more|far more|additional|extra} {obviously|clearly|certainly|naturally|definitely|of course} than other noncovalent interactions. Our findings are also {consistent|constant} {with the|using the|with all the|together with the} experi- mental {data|information}. For {the first|the very first|the initial} time, our study shows that the sulfur-nitrogen noncovalent interaction {may|might|could|may possibly|may well|may perhaps} {further|additional} {affect|impact|have an effect on|influence} the electronic structure of coplanar conjugated polymers, which {cannot|can’t|can not} be only explained by the enhancement of molecular planarity. Our {work|function|perform|operate} suggests {a new|a brand new} mechanism to manipulate the electronic properties of polymers to {design|style|design and style} high-performance small-molecule-polymer and all-polymer solar cells. Price of 37342-97-5 936637-97-7 site PMID:25804060
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