1 Ocak 2021 Dergi makalesi Açık Erişim

Sirin, Pinar Seyitdanlioglu; Kahya, Naime Didem; Unaleroglu, Canan

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  <dc:creator>Sirin, Pinar Seyitdanlioglu</dc:creator>
  <dc:creator>Kahya, Naime Didem</dc:creator>
  <dc:creator>Unaleroglu, Canan</dc:creator>
  <dc:date>2021-01-01</dc:date>
  <dc:description>The design of multi-purpose semiconductor materials has become a major challenge in organic electronics. In this work, we designed DAD type 30 small molecules with thiophene as donor and phthalimide/benzimidazole/benzotriazole as acceptor groups and investigated their structural, electronic and optical properties via computational methods. E-HOMO, E-LUMO of the designed molecules were calculated with DFT and TD-DFT methods at HSEH1PBE functional with the 6-31+G** basis set. HOMO-LUMO gaps of the designed molecules were ranged between 2.25-3.41 eV. When an amino group is used as a substituent, the lowest HOMO-LUMO gaps (2.25-2.95 eV) were obtained with increasing HOMO level. Reorganization energies were calculated for hole or electron transport properties of the representative molecules. Benzotriazole based DAD compound, which is N-Phenyl bearing p-formyl substituted, has the smallest hole reorganization energy as a promising p-type organic semiconductor. High open-circuit voltages were obtained for aldehyde, carboxylic acid and ester substituted structures. This study presents a valuable insight to the experimental studies in designing new photovoltaics and electrochemical biosensors.</dc:description>
  <dc:identifier>https://aperta.ulakbim.gov.trrecord/234690</dc:identifier>
  <dc:identifier>oai:aperta.ulakbim.gov.tr:234690</dc:identifier>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>http://www.opendefinition.org/licenses/cc-by</dc:rights>
  <dc:source>CHEMISTRYSELECT 6(40) 10793-10801</dc:source>
  <dc:title>Designing of DAD Type Small Semiconductor Molecules andInvestigation of Substituent Effect on Their Molecular, Electronic and Optical Properties: A DFT Study**</dc:title>
  <dc:type>info:eu-repo/semantics/article</dc:type>
  <dc:type>publication-article</dc:type>
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