02725nas a2200169   4500008004100000022001400041245017900055210006900234260000800303300001400311490000700325520202600332100001702358700002202375700002602397856013202423       2021                        eng d  a1144-054600aFinite temperature behavior of carbon atom-doped silicon clusters: depressed thermal stabilities, coexisting isomers, reversible dynamical pathways and fragmentation channels0 aFinite temperature behavior of carbon atomdoped silicon clusters  cMAY  a8217-82270 v453 a<p>Silicon carbide clusters are significant due to their predominant occurrence in meteoric star dust, particularly in carbon-rich asymptotic giant branch stars. Of late, they have also been recognized as nanoclusters with potential applications in technology. Them both being elements of the same group, there is excellent potential for precise control over the physico-chemical properties of such molecular length-scale materials through atomic engineering and this has been explored recently by various experimentalists. This report simulates one of the significant physical properties, viz. conformational stability, of various carbon-doped silicon clusters as a function of temperature using Born-Oppenheimer molecular dynamics methodology. Single carbon atom-doped silicon clusters with 4-9 atoms (i.e., Si3C-Si8C) are chosen for this study as the gas phase geometries of these clusters have been characterized using a combination of experimental and theoretical methods in the recent past. The simulations ratify that various conformations do not interconvert among themselves at 300 K. The interconversion occurs at 500 K or above, thereby ratifying the possibility of the coexistence of multiple conformations of a given cluster, which are generally synthesized under subroom temperature conditions. Furthermore, the above single carbon atom-doped silicon clusters: (a) have depressed thermal stabilities as compared to their pristine counterparts with the exception of a Si5C conformation; (b) undergo multifarious evolution of the cluster, through the reversible dynamical and fragmentation pathways as a function of temperature and (c) single carbon atom-doped silicon clusters with 7 atoms (starting from Si6C) and above undergo a fragmentation at nearly 2000 K. The underlying electronic and structural properties of various clusters are discussed to explain the above observations with a note on critical fragmentation energy barriers required for the segmentation of clusters with seven or more atoms.</p>1 aJoshi, Krati1 aMaibam, Ashakiran1 aKrishnamurty, Sailaja  uhttps://library.ncl.res.in/content/finite-temperature-behavior-carbon-atom-doped-silicon-clusters-depressed-thermal-stabilities02341nas a2200265   4500008004100000022001400041245011900055210006900174260000900243300001100252490000800263520140100271653002401672653001601696653003001712653002801742653001801770100002801788700003101816700001701847700002601864700003001890700002701920856012801947       2025                        eng d  a1010-603000aFar-red active squaraine dye-sensitized photoanode for dye-sensitized solar cells with a copper (II/I) electrolyte0 aFarred active squaraine dyesensitized photoanode for dyesensitiz  cFEB   a1160860 v4593 a<p>
	In dye-sensitized solar cells (DSSC), controlling the dye-aggregation on TiO2 and charge recombination between electrons present in TiO2 and electrolyte can be achieved by wrapping the long alkyl groups around the dye structure and further introducing bulky donor on the dye is a potential approach to enhance both the open-circuit potential and short-circuit current parameters. Additionally, bulky donor containing dye structures modulates the photophysical and electrochemical properties of the sensitizer which helps reducing the over potentials required for the dye regeneration process by utilizing a multidentate ligand containing [Cu(tme)]2+/+ and I- /I3redox electrolytes. Hagfeldt donor appended far-red NIR active unsymmetrical squaraine dye (SQ-HF) has been designed, synthesized, and characterized. SQ-HF dye showed an intense absorption at 676 nm (epsilon 1.7 x 105 M- 1cm- 1). Photophysical and electrochemical studies indicated that the LUMO and HOMO energy levels of the SQ-HF dye were suited for charge injection (from the LUMO of the dye to the conduction band of TiO2) and dyeregeneration processes, respectively. The DSSC device efficiency of 5.15 % (JSC of 10.83 mA/cm2 and VOC of 0.690 V) has been achieved for SQ-HF dye by utilizing a literature reported [Cu(tme)]2+/+ and 4.11 % (JSC of 8.74 mA/cm2 and VOC of 0.702 V) in I- /I3- redox shuttles, respectively.</p>
10aaggregation of dyes10aBulky donor10adye-sensitized solar cell10aPhotocurrent generation10asquaraine dye1 aNawghare, Indrajeet, S.1 aDeshmukh, Shivdeep, Suresh1 aJoshi, Krati1 aKrishnamurty, Sailaja1 aKrishnamoorthy, Kothandam1 aNithyanandhan, Jayaraj  uhttps://library.ncl.res.in/content/far-red-active-squaraine-dye-sensitized-photoanode-dye-sensitized-solar-cells-copper-iii