{Using|Utilizing|Making use of|Employing|Working with|Applying} the dinitrosobenzene polymer (1) as an {example|instance}, we {explore|discover} how the electronic, transport, and optical properties of a conjugated organic semiconductor {can be|may be|could be|might be|is often|is usually} modulated. Combining computational and experimental tools, we {explore|discover} the effects of solid-state packing, backbone torsion, surface adsorption, the conjugation {in the|within the|inside the} aromatic core, and substituents. The band gap (Eg) and optical spectrum of 1 are calculated {using|utilizing|making use of|employing|working with|applying} {both|each} GW-BSE with zero-gap renormalization (ZGR) and hybrid TD-DFT, {with the|using the|with all the|together with the} former {method|technique|approach|strategy|system|process} predicting a {value|worth} ({2|two}.41 eV) in {excellent|superb|outstanding|exceptional|great|fantastic} agreement with our diffuse reflectance spectroscopy measurements ({2|two}.39 eV). {Using|Utilizing|Making use of|Employing|Working with|Applying} GW-BSE-ZGR, {changes|modifications|adjustments|alterations} occurring upon solid-state packing are separated into a contribution arising from (i) the {change|alter|modify|adjust|transform} {in the|within the|inside the} torsional angle and (ii) the {change|alter|modify|adjust|transform} {in the|within the|inside the} screened Coulombic interaction, which strongly {affects|impacts} the exciton binding energies. {Comprehensive|Complete|Extensive} hybrid TD-DFT calculations {find that|discover that} the effects of substituents on Eg and on transport properties can {mostly|mainly|largely} be explained {through|via|by means of|by way of} {changes|modifications|adjustments|alterations} {in the|within the|inside the} torsional angle t, and predict a linear dependence {between|in between|among|amongst|involving} t and Eg. Extending the conjugation {in the|within the|inside the} aromatic core is {found|discovered|identified|located} to {enhance|improve|boost} transport properties and narrow Eg, identifying future synthetic targets. Atomic force microscopy and spectroscopic ellipsometry are {used|utilized|employed|utilised|applied|made use of} to study 1 adsorbed to a (111) gold surface (1@Au), {with the|using the|with all the|together with the} latter {method|technique|approach|strategy|system|process} {showing|displaying} a {significant|substantial|considerable|important} narrowing {of the|from the|in the|on the|with the|of your} band gap to 0.68 eV, in {good|great|excellent|very good|fantastic|superior} agreement with TD-DFT predictions. Buy1460-59-9 1,1′-(1,3-Phenylene)diethanone web PMID:24670464
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