caa a22 4500 605513678 CHVBK 20210128100701.0 cr unu---uuuuu 210128e20151101xx s 000 0 eng 10.1007/s00894-015-2845-4 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2845-4 Substituent effects on the croconate dyes in dye sensitized solar cell applications: a density functional theory study [Elektronische Daten] [Ramesh Chitumalla, Manho Lim, Xingfa Gao, Joonkyung Jang] Using the density functional theory (DFT), we studied two model croconate dyes, one with an electron-donating substituent (CR1) and the other with an electron-withdrawing group (CR2). The geometric, electronic, and optical properties of these dyes were compared. Upon switching from CR1 to CR2, a considerable bathochromic shift was observed in the electronic absorption spectrum. We also investigated the adsorption behavior of the two dyes on a TiO2 (101) anatase surface by employing periodic DFT simulations. The periodic electronic-structure calculations revealed that the diketo group of CR1 bound more strongly to the TiO2 surface than that of CR2, with a binding strength comparable to that of a typical organic D-π-A dye. In this work we evaluate in particular the effect of the electron withdrawing/donating nature of the substituent on the electronic, optical, and adsorption properties of the croconate dyes. Finally, we hope that the present study will help in the design of highly efficient dyes for dye sensitized solar cells by considering substituent effects. Graphical abstract Effect of substituent on binding energy and charge transfer Springer-Verlag Berlin Heidelberg, 2015 Croconate nationallicence DSSC nationallicence TiO2 nationallicence Adsorption nationallicence DFT/TDDFT nationallicence Periodic DFT nationallicence Chitumalla Ramesh Department of Nanoenergy Engineering, Pusan National University, 609-735, Busan, Republic of Korea aut Lim Manho Department of Chemistry, Pusan National University, 609-735, Busan, Republic of Korea aut Gao Xingfa CAS Key Laboratory for Biomedical Effects of Nanomaterials and Nanosafety, Institute of High Energy Physics, Chinese Academy of Sciences, 100049, Beijing, China aut Jang Joonkyung Department of Nanoenergy Engineering, Pusan National University, 609-735, Busan, Republic of Korea aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/11(2015-11-01), 1-8 1610-2940 21:11<1 2015 21 894 https://doi.org/10.1007/s00894-015-2845-4 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/s00894-015-2845-4 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Chitumalla Ramesh Department of Nanoenergy Engineering, Pusan National University, 609-735, Busan, Republic of Korea aut NATIONALLICENCE 700 1- Lim Manho Department of Chemistry, Pusan National University, 609-735, Busan, Republic of Korea aut NATIONALLICENCE 700 1- Gao Xingfa CAS Key Laboratory for Biomedical Effects of Nanomaterials and Nanosafety, Institute of High Energy Physics, Chinese Academy of Sciences, 100049, Beijing, China aut NATIONALLICENCE 700 1- Jang Joonkyung Department of Nanoenergy Engineering, Pusan National University, 609-735, Busan, Republic of Korea aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/11(2015-11-01), 1-8 1610-2940 21:11<1 2015 21 894