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.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1063/1.4944468 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Top-ranked cycle flux network analysis of molecular photocells.
Phys Rev E
September 2023
Indian Institute of Technology Kanpur, Kanpur, Uttar Pradesh 208016, India.
We introduce a top-ranked cycle flux ranking scheme of network analysis to assess the performance of molecular junction solar cells. By mapping the Lindblad master equation to the quantum-transition network, we propose a microscopic Hamiltonian description underpinning the rate equations commonly used to characterize molecular photocells. Our approach elucidates the paramount significance of edge flux and unveils two pertinent electron transfer pathways that play equally important roles in robust photocurrent generation.
View Article and Find Full Text PDFA differential photoelectrochemical method for glucose determination based on alkali-soaked zeolite imidazole framework-67 as both glucose oxidase and peroxidase mimics.
Mikrochim Acta
March 2020
College of Chemistry, Chemical Engineering and Materials Science, Key Laboratory of Molecular and Nano Probes, Ministry of Education, Shandong Normal University, Jinan, 250014, People's Republic of China.
A differential photoelectrochemical (PEC) method for glucose determination is reported using a nanocomposite with double mimic enzymes of glucose oxidase (GOx) and peroxidase. The nanocomposite was prepared by soaking zeolite imidazole framework-67 (ZIF-67) in 0.1 M NaOH solution at room temperature for 30 min, abbreviated as CoOH@ZIF-67.
View Article and Find Full Text PDFWe report results of experimental studies of the photoabsorption, photoluminescent and photoelectric properties of a new type of multilayer molecular nanocrystals, consisting of highly ordered J-aggregates of one anionic and two cationic J-aggregates of cyanine dyes. In contrast to conventional J-aggregated dyes the multichromic nanocrystals synthesized in this work, are capable of efficient light absorption in three excitonic bands of the visible and near-IR spectral ranges. The spectral peak positions in the absorption bands can be controlled by appropriately selecting a set of dyes a molecular crystal is made of.
View Article and Find Full Text PDFImpact of offset energies on the yield of interfacial charge separation in molecular photocells.
J Chem Phys
August 2018
Institut Néel, CNRS and Université Grenoble Alpes, Grenoble F-38042, France.
We display that the process of charge carriers' separation at molecular photocells is a complex phenomenon that is controlled by the cumulative action of Coulomb interaction for electron-hole pairs and LUMO-LUMO offset energies. By applying quantum scattering theory and the Lippmann-Schwinger equation, we provide a comprehensive framework of the device operation in which the operating molecular photocell is described by a wave function. We find that depending on the magnitude of offset energies, the electron-hole interaction can normally decrease or abnormally increase the charge separation yield.
View Article and Find Full Text PDFTheoretical study on mesoscopic-size impurity effects in the charge separation process of organic photocells.
Phys Chem Chem Phys
May 2018
Kobe University, Graduate School of System Informatics, Rokkodai-cho 1-1, Nada-ku, Kobe 657-8501, Japan.
A bulk-heterojunction structure is often employed to develop high-performance organic photocells, in which the donor and acceptor regions are complexly intertwined. In such situations, mesoscopic-scale islands and peninsulas that compose the donor materials may be formed in the acceptor region. Alternatively, the donor region may extend deeply into the acceptor region.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!