Optical Absorption Spectra and Excitons of Dye-Substrate Interfaces: Catechol on TiO2_2(110)

Optimizing the photovoltaic efficiency of dye-sensitized solar cells (DSSC) based on staggered gap heterojunctions requires a detailed understanding of sub-band gap transitions in the visible from the dye directly to the substrate's conduction band (CB) (type-II DSSCs). Here, we calculate the optical absorption spectra and spatial distribution of bright excitons in the visible region for a prototypical DSSC, catechol on rutile TiO$_2$(110), as a function of coverage and deprotonation of the OH anchoring groups. This is accomplished by solving the Bethe-Salpeter equation (BSE) based on hybrid range-separated exchange and correlation functional (HSE06) density functional theory (DFT) calculations. Such a treatment is necessary to accurately describe the interfacial level alignment and the weakly bound charge transfer transitions that are the dominant absorption mechanism in type-II DSSCs. Our HSE06 BSE spectra agree semi-quantitatively with spectra measured for catechol on anatase TiO$_2$ nanoparticles. Our results suggest deprotonation of catechol's OH anchoring groups, while being nearly isoenergetic at high coverages, shifts the onset of the absorption spectra to lower energies, with a concomitant increase in photovoltaic efficiency. Further, the most relevant bright excitons in the visible region are rather intense charge transfer transitions with the electron and hole spatially separated in both the [110] and [001] directions. Such detailed information on the absorption spectra and excitons is only accessible via periodic models of the combined dye-substrate interface.Comment: 9 pages, 4 figures, 3 table

Religious actors, civil society, and the development agenda: The dynamics of inclusion and exclusion

This article uses the World Bank\u27s engagement with religious actors to analyse their differentiated role in setting the development agenda raising three key issues. First, engagements between international financial institutions (IFIs) and religious actors are formalised thus excluding many of the actors embedded within communities in the South. Secondly, the varied politics of religious actors in development are rarely articulated and a single position is often presented. Thirdly, the potential for development alternatives from religious actors excluded from these engagements is overlooked, due in part to misrecognition of the mutually constitutive relationship between secular and sacral elements in local contexts

Citizenship, community, and counter-terrorism : UK security discourse, 2001-2011

This paper analyses a corpus of UK policy documents which sets out national security policy as an exemplar of the contemporary discourse of counter-terrorism in Europe, the USA and worldwide. A corpus of 148 documents (c. 2.8 million words) was assembled to reflect the security discourse produced by the UK government before and after the 7/7 attacks on the London Transport system. To enable a chronological comparison, the two sub-corpora were defined: one relating to a discourse of citizenship and community cohesion (2001-2006); and one relating to the ‘Preventing Violent Extremism’ discourse (2007-2011). Wordsmith Tools (Scott 2008) was used to investigate keywords and patterns of collocation. The results present themes emerging from a comparative analysis of the 100 strongest keywords in each sub- corpus; as well as a qualitative analysis of related patterns of the collocation, focusing inparticular on features of connotation and semantic prosody

Modular Forms on the Double Half-Plane

We formulate a notion of modular form on the double half-plane for half-integral weights and explain its relationship to the usual notion of modular form. The construction we provide is compatible with certain physical considerations due to the second author.Comment: 17 pages: Minor corrections in text (due to a helpful referee), updated affiliations. Accepted for publication in the International Journal for Number Theory (IJNT