Lewis acid doping of organic semiconductors (OSCs) opens up new {ways|methods|techniques|approaches|strategies} of p-type doping and hasrecently {become|turn out to be|grow to be|turn into|develop into|come to be} of {significant|substantial|considerable|important} interest. As for the mechanistic understanding, it was {recently|lately|not too long ago} proposedthat upon protonation {of the|from the|in the|on the|with the|of your} OSC backbone, electron transfer {occurs|happens} {between|in between|among|amongst|involving} the protonated polymerchain {and a|along with a|as well as a|plus a|and also a|in addition to a} neutral chain nearby, inducing a {positive|good|optimistic|constructive} charge carrier {in the|within the|inside the} latter [Nat. Mater. 18,1327 (2019)]. To {further|additional} clarify the underlying microscopic processes on a molecular level, in thepresent {work|function|perform|operate}, we analyze the influence of protons {on the|around the} electronic properties {of the|from the|in the|on the|with the|of your} {widely|extensively|broadly} usedPCPDT–BT copolymer. We {find that|discover that} single protonation {of the|from the|in the|on the|with the|of your} polymer chain {leads to|results in} the formationof a polaron coupled {to the|towards the|for the} position {of the|from the|in the|on the|with the|of your} proton. Upon protonation {of the|from the|in the|on the|with the|of your} {same|exact same|identical|very same|similar} chain with asecond proton, an intrachain electron transfer {occurs|happens}, leaving behind a polaron largely decoupledfrom the proton positions. We also observe the possibility of an interchain electron transfer froma neutral chain to a double protonated chain in agreement {with the|using the|with all the|together with the} mechanism {recently|lately|not too long ago} proposedin the literature. The simulated vertical excitation spectra for an ensemble of protonated specieswith {different|various|distinct|diverse|unique|distinctive} amounts of protons {enable|allow} a detailed interpretation of experimental observation onPCPDT–BT doped {with the|using the|with all the|together with the} Lewis acid BCF. Our {results|outcomes|final results|benefits} {further|additional} {suggest|recommend} that multi-protonation playsan {important|essential|crucial|critical|significant|vital} {role|function|part} for {completing|finishing} the mechanistic {picture|image} of Lewis acid doping of OSCs. 72607-53-5 site 102879-42-5 site PMID:23614016
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