1 Ocak 2021 Dergi makalesi Açık Erişim

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

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      {
        "name": "Sirin, Pinar Seyitdanlioglu"
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      {
        "affiliation": "Ankara Univ, Dept Chem, TR-06100 Ankara, Turkey", 
        "name": "Kahya, Naime Didem"
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      {
        "affiliation": "Hacettepe Univ, Dept Chem, TR-06800 Ankara, Turkey", 
        "name": "Unaleroglu, Canan"
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    "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.", 
    "doi": "10.1002/slct.202103353", 
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      "issue": "40", 
      "pages": "10793-10801", 
      "title": "CHEMISTRYSELECT", 
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    "title": "Designing of DAD Type Small Semiconductor Molecules andInvestigation of Substituent Effect on Their Molecular, Electronic and Optical Properties: A DFT Study**"
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