caa a22 4500 605487499 CHVBK 20210128100451.0 cr unu---uuuuu 210128e20150701xx s 000 0 eng 10.1007/s00214-015-1693-8 doi (NATIONALLICENCE)springer-10.1007/s00214-015-1693-8 Theoretical study on photophysical properties of multifunctional star-shaped molecules with 1,8-naphthalimide core for organic light-emitting diode and organic solar cell application [Elektronische Daten] [Ruifa Jin, Irfan Ahmad] A series of D-π-A star-shaped small molecules with 1,8-naphthalimide fragments as core and different electron-rich aromatic heterocycles as end groups have been designed to explore their optical, electronic, and charge transport properties as organic light-emitting diode (OLED) and organic solar cell (OSC) materials. The frontier molecular orbitals analysis has turned out that the molecules can lower the material band gap and extend the absorption spectrum toward longer wavelengths. The calculated results showed that their optical and electronic properties are affected by the different end groups and π-bridges. Our results reveal that the molecules under investigation can serve as OSC donor materials as well as luminescent materials for OLEDs. In addition, they are expected to be promising candidates for hole and/or electron transport materials. We have also predicted the mobility of designed molecule with better performance in two different space groups. On the basis of investigated results, we proposed a rational way for the design of charge transport and luminescent materials for OLEDs, as well as donor materials in OSCs simultaneously. Springer-Verlag Berlin Heidelberg, 2015 Star-shaped molecule nationallicence Optical and electronic properties nationallicence Charge transport property nationallicence Organic light-emitting diodes (OLEDs) nationallicence Organic solar cells (OSCs) nationallicence Jin Ruifa Inner Mongolia Key Laboratory of Photoelectric Functional Materials, College of Chemistry and Chemical Engineering, Chifeng University, 024000, Chifeng, China aut Ahmad Irfan Department of Chemistry, Faculty of Science, and Research Center for Advanced Materials Science, King Khalid University, P.O. Box 9004, 61413, Abha, Saudi Arabia aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/7(2015-07-01), 1-13 1432-881X 134:7<1 2015 134 214 https://doi.org/10.1007/s00214-015-1693-8 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-015-1693-8 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Jin Ruifa Inner Mongolia Key Laboratory of Photoelectric Functional Materials, College of Chemistry and Chemical Engineering, Chifeng University, 024000, Chifeng, China aut NATIONALLICENCE 700 1- Ahmad Irfan Department of Chemistry, Faculty of Science, and Research Center for Advanced Materials Science, King Khalid University, P.O. Box 9004, 61413, Abha, Saudi Arabia aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/7(2015-07-01), 1-13 1432-881X 134:7<1 2015 134 214