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Article Dans Une Revue Journal of Chemical Physics Année : 2016

Simple model of a coherent molecular photocell

Résumé

Articles you may be interested in Coherent destruction of tunneling in a six-dimensional model of NHD2: A computational study using the multi-configuration time-dependent Hartree method Coherent and incoherent contributions to the carrier-envelope phase control of wave packet localization in quantum double wells Electron transport in molecular electronic devices is often dominated by a coherent mechanism in which the wave function extends from the left contact over the molecule to the right contact. If the device is exposed to light, photon absorption in the molecule might occur, turning the device into a molecular photocell. The photon absorption promotes an electron to higher energy levels and thus modifies the electron transmission probability through the device. A model for such a molecular photocell is presented that minimizes the complexity of the problem while providing a non-trivial description of the device mechanism. In particular, the role of the molecule in the photocell is investigated. It is described within the Hückel method and the source-sink potential approach [F. Goyer, M. Ernzerhof, and M. Zhuang, J. Chem. Phys. 126, 144104 (2007)] is used to eliminate the contacts in favor of complex-valued potentials. Furthermore, the photons are explicitly incorporated into the model through a second-quantized field. This facilitates the description of the photon absorption process with a stationary state calculation, where eigenvalues and eigenvectors are determined. The model developed is applied to various generic molecular photocells.
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Dates et versions

hal-01620569 , version 1 (20-10-2017)

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Matthias Ernzerhof, Marc-André Bélanger, Didier Mayou, Tahereh Nematiaram. Simple model of a coherent molecular photocell. Journal of Chemical Physics, 2016, 144 (13), pp.134102 - 164326. ⟨10.1063/1.4944468⟩. ⟨hal-01620569⟩

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