1 Ocak 2021 Dergi makalesi Açık Erişim

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

DataCite XML

<?xml version='1.0' encoding='utf-8'?>
<resource xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns="http://datacite.org/schema/kernel-4" xsi:schemaLocation="http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4.1/metadata.xsd">
  <identifier identifierType="URL">https://aperta.ulakbim.gov.tr/record/234690</identifier>
  <creators>
    <creator>
      <creatorName>Sirin, Pinar Seyitdanlioglu</creatorName>
      <givenName>Pinar Seyitdanlioglu</givenName>
      <familyName>Sirin</familyName>
    </creator>
    <creator>
      <creatorName>Kahya, Naime Didem</creatorName>
      <givenName>Naime Didem</givenName>
      <familyName>Kahya</familyName>
      <affiliation>Ankara Univ, Dept Chem, TR-06100 Ankara, Turkey</affiliation>
    </creator>
    <creator>
      <creatorName>Unaleroglu, Canan</creatorName>
      <givenName>Canan</givenName>
      <familyName>Unaleroglu</familyName>
      <affiliation>Hacettepe Univ, Dept Chem, TR-06800 Ankara, Turkey</affiliation>
    </creator>
  </creators>
  <titles>
    <title>Designing Of Dad Type Small Semiconductor Molecules Andinvestigation Of Substituent Effect On Their Molecular, Electronic And Optical Properties: A Dft Study**</title>
  </titles>
  <publisher>Aperta</publisher>
  <publicationYear>2021</publicationYear>
  <dates>
    <date dateType="Issued">2021-01-01</date>
  </dates>
  <resourceType resourceTypeGeneral="Text">Journal article</resourceType>
  <alternateIdentifiers>
    <alternateIdentifier alternateIdentifierType="url">https://aperta.ulakbim.gov.tr/record/234690</alternateIdentifier>
  </alternateIdentifiers>
  <relatedIdentifiers>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsIdenticalTo">10.1002/slct.202103353</relatedIdentifier>
  </relatedIdentifiers>
  <rightsList>
    <rights rightsURI="http://www.opendefinition.org/licenses/cc-by">Creative Commons Attribution</rights>
    <rights rightsURI="info:eu-repo/semantics/openAccess">Open Access</rights>
  </rightsList>
  <descriptions>
    <description descriptionType="Abstract">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.</description>
  </descriptions>
</resource>