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Influence of structural fluctuations on lifetimes of adsorbate states at hybrid organic-semiconductor interfaces

AuthorsMüller, Moritz; Sánchez-Portal, Daniel ; Lin, He; Fratesi, Guido; Brivio, Gian Paolo; Selloni, Annabella
Issue Date2016
CitationAPS March Meeting (2016)
AbstractOn the road towards a more realistic description of charge transfer processes at hybrid organic-semiconductor interfaces for photovoltaic applications we extend our first-principles scheme for the extraction of elastic linewidths to include the effects of structural fluctuations. Based on snapshots obtained from Car-Parinello molecular dynamics simulations at room temperature, we set up geometries in which dye molecules at interfaces are attached to a semi-infinite TiO2 substrate. The elastic linewidths are computed using a Green's function method. This effectively introduces the coupling to a continuum of states in the substrate. In particular we investigate catechol and isonicotinic acid on rutile(110) and anatase(101) at the level of semi-local density functional theory. We perform multiple calculations of linewidths and peak-positions associated with the adsorbate's frontier orbitals for different geometric configurations to obtain a time-averaged analysis of such physical properties. We compare the results from the considered systems to understand the effects of dynamics onto interfacial charge transfer and systematically assess the dependence of the extracted elastic lifetimes on the relative alignment between adsorbate and substrate states.
DescriptionResumen del trabajo presentado al APS March Meeting, celebrado en Baltimore, Maryland (USA) del 14 al 18 de marzo de 2016.
Appears in Collections:(CFM) Comunicaciones congresos
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