.. _dssc: Porphyrin based dyes ==================== We present a computational screening study of more than 12,000 porphyrin- based dyes obtained by modifying the porphyrin backbone (metal center and axial ligands), substituting hydrogen by fluorine, and adding different side and anchoring groups. The first 5145 porphyrins are described in: .. container:: article Kristian B. Ørnsø, Juan M. García-Lastra and Kristian S. Thygesen `Computational screening of functionalized zinc porphyrins for dye sensitized solar cells `_ Phys. Chem. Chem. Phys., 2013, 15, 19478-19486 .. container:: article Kristian B. Ørnsø, Christian S. Pedersen, Juan M. García-Lastra and Kristian S. Thygesen `Optimizing porphyrins for dye sensitized solar cells using large-scale ab initio calculations `_ Phys. Chem. Chem. Phys., 2014, 16, 16246-16254 Examples of using the database can be found in: .. container:: article Kristian B. Ørnsø, Juan M. García-Lastra, Gema De La Torre, F. J. Himpsel, Angel Rubio and Kristian S. Thygesen `Design of two-photon molecular tandem architectures for solar cells by ab initio theory `_ Chem. Sci., 2015, 6, 3018-3025 .. container:: article Kristian B. Ørnsø, Elvar Ö. Jónsson, Karsten W. Jacobsen and Kristian S. Thygesen `Importance of the Reorganization Energy Barrier in Computational Design of Porphyrin-Based Solar Cells with Cobalt-Based Redox Mediators `_ J. Phys. Chem. C, 2015, 119, 12792-12800 .. contents:: * :download:`Download raw data ` * `Browse data `_ Key-value pairs --------------- .. figure:: mol.png Example of dye with: M=ZnP, A=EthynPhA, R1=Ph, R2=Ph, R3=Ph .. csv-table:: :file: keytable.csv :header-rows: 1 :widths: 3 10 1 Example of how to use the database to create Figure S1 in the 2014 paper ------------------------------------------------------------------------- .. include:: homolumo.py :code: python .. image:: homolumo.svg :width: 600 List of structure related keywords ---------------------------------- +---------------+---------------------+---------------------------+ |Metal centers | Side groups | Anchor groups | +===============+=====================+===========================+ | ZnP | Ph | EthynPhA | +---------------+---------------------+---------------------------+ | FZnP | FPh | 2CyanoPropenA | +---------------+---------------------+---------------------------+ | H2P | DMP | 2CarboxyPropenA | +---------------+---------------------+---------------------------+ | FH2P | TPA | EthenThPCyanoAcryl | +---------------+---------------------+---------------------------+ | TiOP | MOTPA | EthynBTDPhA | +---------------+---------------------+---------------------------+ | FTiOP | TMP | EthynDPhEPhA | +---------------+---------------------+---------------------------+ | TiO2RP | DTA | EthynPhEPhA | +---------------+---------------------+---------------------------+ | FTiO2RP | DTBP | EthynTPhEPhA | +---------------+---------------------+---------------------------+ | | EthynPhM (only R2) | EthynPhDA | +---------------+---------------------+---------------------------+ | | | EthynFuA | +---------------+---------------------+---------------------------+ | | | EthynThPCyanoAcryl | +---------------+---------------------+---------------------------+ | | | EthynDThPCyanoAcryl | +---------------+---------------------+---------------------------+ | | | DThPCyanoAcryl | +---------------+---------------------+---------------------------+ | | | ThPCyanoAcryl | +---------------+---------------------+---------------------------+ | | | EthynThPA | +---------------+---------------------+---------------------------+ | | | EthynDThPA | +---------------+---------------------+---------------------------+ | | | rot-EthynPhA | +---------------+---------------------+---------------------------+ | | | rot-EthenThPCyanoAcryl | +---------------+---------------------+---------------------------+ | | | rot-EthynBTDPhA | +---------------+---------------------+---------------------------+ | | | rot-EthynDPhEPhA | +---------------+---------------------+---------------------------+ | | | rot-EthynPhEPhA | +---------------+---------------------+---------------------------+ | | | rot-EthynTPhEPhA | +---------------+---------------------+---------------------------+ | | | rot-EthynPhDA | +---------------+---------------------+---------------------------+ | | | rot-EthynFuA | +---------------+---------------------+---------------------------+ | | | rot-EthynThPCyanoAcryl | +---------------+---------------------+---------------------------+ | | | rot-EthynDThPCyanoAcryl | +---------------+---------------------+---------------------------+ | | | rot-EthynThPA | +---------------+---------------------+---------------------------+ | | | rot-EthynDThPA | +---------------+---------------------+---------------------------+