On 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. This project has received funding from the European Union Seventh Framework Programme under grant agreement no. 607323 [THINFACE]

Muller, M., Lin, H., Sànchez Portal, D., Fratesi, G., Brivio, G., Sellon, A. (2016). Influence of Structural Fluctuations on the Lifetimes of Adsorbate States at hybrid organic-semiconductor interfaces. In Bullettin of the American Physical Society. American Physical Society.

Influence of Structural Fluctuations on the Lifetimes of Adsorbate States at hybrid organic-semiconductor interfaces

LIN, HE;BRIVIO, GIANPAOLO;
2016

Abstract

On 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. This project has received funding from the European Union Seventh Framework Programme under grant agreement no. 607323 [THINFACE]
paper
Semiconductor, Adsorption, Temperature
English
APS March Meeting
2016
Bullettin of the American Physical Society
12-mar-2016
2016
none
Muller, M., Lin, H., Sànchez Portal, D., Fratesi, G., Brivio, G., Sellon, A. (2016). Influence of Structural Fluctuations on the Lifetimes of Adsorbate States at hybrid organic-semiconductor interfaces. In Bullettin of the American Physical Society. American Physical Society.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/108430
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