Dergi makalesi Açık Erişim
Sirin, Pinar Seyitdanlioglu; Kahya, Naime Didem; Unaleroglu, Canan
{ "@context": "https://schema.org/", "@id": 234690, "@type": "ScholarlyArticle", "creator": [ { "@type": "Person", "name": "Sirin, Pinar Seyitdanlioglu" }, { "@type": "Person", "affiliation": "Ankara Univ, Dept Chem, TR-06100 Ankara, Turkey", "name": "Kahya, Naime Didem" }, { "@type": "Person", "affiliation": "Hacettepe Univ, Dept Chem, TR-06800 Ankara, Turkey", "name": "Unaleroglu, Canan" } ], "datePublished": "2021-01-01", "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.", "headline": "Designing of DAD Type Small Semiconductor Molecules andInvestigation of Substituent Effect on Their Molecular, Electronic and Optical Properties: A DFT Study**", "identifier": 234690, "image": "https://aperta.ulakbim.gov.tr/static/img/logo/aperta_logo_with_icon.svg", "license": "http://www.opendefinition.org/licenses/cc-by", "name": "Designing of DAD Type Small Semiconductor Molecules andInvestigation of Substituent Effect on Their Molecular, Electronic and Optical Properties: A DFT Study**", "url": "https://aperta.ulakbim.gov.tr/record/234690" }
Görüntülenme | 16 |
İndirme | 8 |
Veri hacmi | 1.9 kB |
Tekil görüntülenme | 16 |
Tekil indirme | 8 |