<?xml version="1.0" encoding="UTF-8"?><xml><records><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Sappati, Subrahmanyam</style></author><author><style face="normal" font="default" size="100%">George, Leena</style></author><author><style face="normal" font="default" size="100%">Swamy, Vincent Paul</style></author><author><style face="normal" font="default" size="100%">Devi, R. Nandini</style></author><author><style face="normal" font="default" size="100%">Ghosh, Prasenjit</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Descriptors to predict dye-sensitized semiconductor based photocatalyst for hydrogen evolution reaction</style></title><secondary-title><style face="normal" font="default" size="100%">ChemCatChem</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">charge injection</style></keyword><keyword><style  face="normal" font="default" size="100%">descriptor</style></keyword><keyword><style  face="normal" font="default" size="100%">dye-sensitized semiconductors</style></keyword><keyword><style  face="normal" font="default" size="100%">electron-hole separation</style></keyword><keyword><style  face="normal" font="default" size="100%">H-2 evolution</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2019</style></year></dates><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Discovering efficient photocatalysts for hydrogen production from water splitting is highly desirable. Computational studies can help in rational designing of such catalysts through high throughput screening of materials. However, for that purpose one needs to identify descriptors that not only connects material properties with their functionality but are easy and inexpensive to compute. Using a combination of density functional theory based calculations and experiments we show two descriptors, namely, charge injection efficiency and electron hole separation, that can be used for in silico design of new and efficient dye-sensitized-semiconductor composites as catalysts for hydrogen evolution reaction.&lt;/p&gt;
</style></abstract><work-type><style face="normal" font="default" size="100%">Article; Early Access</style></work-type><custom3><style face="normal" font="default" size="100%">&lt;p&gt;Foreign&lt;/p&gt;
</style></custom3><custom4><style face="normal" font="default" size="100%">&lt;p&gt;4.674&lt;/p&gt;
</style></custom4></record><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Singh, Ambarish Kumar</style></author><author><style face="normal" font="default" size="100%">Kavungathodi, Munavvar Fairoos Mele</style></author><author><style face="normal" font="default" size="100%">Nithyanandhan, Jayaraj</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Alkyl-group-wrapped unsymmetrical squaraine dyes for dye-sensitized solar cells: branched alkyl chains modulate the aggregation of dyes and charge recombination processes</style></title><secondary-title><style face="normal" font="default" size="100%">ACS Applied Materials &amp; Interfaces</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">aggregation of dye</style></keyword><keyword><style  face="normal" font="default" size="100%">charge injection</style></keyword><keyword><style  face="normal" font="default" size="100%">charge recombination</style></keyword><keyword><style  face="normal" font="default" size="100%">Dye-sensitized solar cells</style></keyword><keyword><style  face="normal" font="default" size="100%">unsymmetrical squaraines</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2020</style></year><pub-dates><date><style  face="normal" font="default" size="100%">JAN</style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">12</style></volume><pages><style face="normal" font="default" size="100%">2555-2565</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Electron transfer processes at the interfaces dictate the factors that improve the photovoltaic parameters, such as open-circuit voltage (V-oc) and short-circuit current (J(sc)), of a dye-sensitized solar cell device, besides selection of a set of suitable anode, dye, electrolyte, and cathode materials. An inefficient charge injection process at the dye-TiO2 interface and charge recombination at the TiO2-dye/electrolyte interface have detrimental effects on improving both J(sc) and V-oc. Hence, tailoring the factors that govern the improvement of J(sc) and V-oc will be an ideal approach to get the desired sensitizers with good device efficiencies. Squaraines are far-red-active zwitterionic dyes and have a high molar extinction coefficient along with unique aggregation properties due to the large dipole moment associated with them. Here, we report a series of unsymmetrical squaraine dyes, SQS1 to SQS6, with systematic variation of alkyl groups at the sp(3)-C and N-atoms of the indoline unit that is away from the anchoring group to control the dye-dye interactions on the TiO2 surface. The branched alkyl groups help in modulating the self-assembly of sensitizers on the TiO2 surface, besides passivating the surface that helps avoid the charge recombination processes. Light harvesting efficiency and cyclic voltammetry studies of dye-sensitized TiO2 electrodes indicate that the aggregation and charge hopping process between the dye molecules can be modulated, respectively, by systematically increasing the number of carbon atoms in the alkyl groups. Such a variation in the branched alkyl group helps enhance V-oc from 672 (SQS1) to 718 mV (SQS6) and J(sc) from 7.95 (SQS1) to 12.22 mA/cm(2) (SQS6), with the device efficiency ranging from 3.82% to 6.23% without any coadsorbent. Dye SQS4 achieves the highest efficiency of 7.1% (V-oc = 715 mV, J(sc) = 13.05 mA/cm(2)) with coadsorbent chenodeoxycholic acid (CDCA) using an iodine (I-/I-3(-)) electrolyte compared to its analogues. An analysis of the incident photon-to-current efficiency profiles indicates that the major contribution to photocurrent generation is from the aggregated squaraine dyes on TiO2.&lt;/p&gt;
</style></abstract><issue><style face="normal" font="default" size="100%">2</style></issue><work-type><style face="normal" font="default" size="100%">Article</style></work-type><custom3><style face="normal" font="default" size="100%">&lt;p&gt;Foreign&lt;/p&gt;
</style></custom3><custom4><style face="normal" font="default" size="100%">&lt;p&gt;8.758&lt;/p&gt;
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