Designing of DAD Type Small Semiconductor Molecules andInvestigation of Substituent Effect on Their Molecular, Electronic and Optical Properties: A DFT Study**

Sirin P. S., KAHYA N. D., ÜNALEROĞLU C.

ChemistrySelect, cilt.6, sa.40, ss.10793-10801, 2021 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 6 Sayı: 40
  • Basım Tarihi: 2021
  • Doi Numarası: 10.1002/slct.202103353
  • Dergi Adı: ChemistrySelect
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier
  • Sayfa Sayıları: ss.10793-10801
  • Anahtar Kelimeler: Computational chemistry, Density functional calculations, Donor-acceptor systems, Semiconductors, Substituent effects, BENZOTRIAZOLE-BASED ACCEPTOR, OPEN-CIRCUIT VOLTAGE, SOLAR-CELLS, ENERGY-LEVELS, P-TYPE, PHTHALIMIDE, DONORS, BIOSENSORS, NANOPARTICLES, DERIVATIVES
  • Ankara Üniversitesi Adresli: Evet

Özet

© 2021 Wiley-VCH GmbHThe 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. EHOMO, ELUMO 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.