Articles you may be interested inReuse of AIP Publishing content is subject to the terms: https://publishing.aip.org/authors/rights-and-permissions. 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. C 2016 AIP Publishing LLC.[http://dx
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We present a quantum formalism that provides a quantitative picture of the fundamental processes of charge separation that follow an absorption event. We apply the formalism to two-level photovoltaic cells and our purpose is to pedagogically explain the main aspects of the model. The formalism is developed in the energy domain and provides detailed knowledge about existence or absence of localized states and their effects on electronic structure and photovoltaic yield.
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