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Applied Sciences
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Advances in Excited State Dynamics in Functional Materials
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Advances in Excited State Dynamics in Functional Materials

A special issue of Applied Sciences (ISSN 2076-3417). This special issue belongs to the section "Materials Science and Engineering".

Deadline for manuscript submissions: closed (25 February 2022) | Viewed by 2685

Special Issue Editors

Dr. Tammie Nelson

E-Mail Website
Guest Editor
Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545, USA
Interests: nonadiabatic dynamics; conjugated polymers; energy transfer; physical chemistry
Dr. Amanda J. Neukirch

E-Mail Website
Guest Editor
Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545, USA
Interests: excited state molecular dynamics; density functional theory; spin orbit coupling

Special Issue Information

Dear Colleagues,

A broad range of functional electronic and biological materials are used across a variety of technological applications. Many of their unique electronic and vibrational properties arise from complex excited state processes. This Special Issue will investigate a variety of fundamental photoinduced dynamical phenomena common across a broad range of apparently different nanomaterials and biosystems. These include size- and time-dependent electronic interactions, energy transfer phenomena, excited state dynamics, quantum confinement, polaron and exciton-polariton dynamics, carrier generation and transport. Our focus will emphasize the complementary roles of modeling and experimentation and will highlight the similarity of electronic and vibrational dynamical phenomena rather than the specific systems, allowing connections to be drawn across different areas.

Examples of relevant systems and phenomena covered in this Special Issue include:

  • Organic and polymeric materials (photophysics, chemistry, energy transfer, and charge transport)  
  • Carbon nanotubes (ultrafast processes and functional devices)    
  • Organo-metallic complexes (excited state potentials and photocatalysis)
  • Semiconductor nanocrystals and metal nanoparticles (from novel structures to novel physical phenomena)    
  • Biosystems (conformations, energy/charge transport, spectroscopy, and photosynthesis)    
  • Organic and inorganic nanostructured photovoltaic phenomena (physics, chemistry, and devices)   
  • Molecular and supramolecular ordered assemblies at the nanoscale
  • Energy transfer phenomena and chemico- and bio-sensors

Dr. Tammie Nelson
Dr. Amanda J. Neukirch
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Applied Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2400 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • photoinduced phenomena
  • excited state dynamics
  • non-adiabatic dynamics
  • non-radiative dynamics
  • exciton dynamics
  • electron-vibrational dynamics
  • electron-polariton dynamics

Published Papers (1 paper)

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Research

15 pages, 3378 KiB  
Article
Photoluminescence of Cis-Polyacetylene Semiconductor Material
by Kamrun N. Keya, Mohammed A. Jabed, Wenjie Xia and Dmitri Kilin
Appl. Sci. 2022, 12(6), 2830; https://0-doi-org.brum.beds.ac.uk/10.3390/app12062830 - 09 Mar 2022
Cited by 3 | Viewed by 2212
Abstract
Photoluminescence (PL) is one of the key experimental characterizations of optoelectronic materials, including conjugated polymers (CPs). In this study, a simplified model of an undoped cis-polyacetylene (cis-PA) oligomer was selected and used to explain the mechanism of photoluminescence (PL) of [...] Read more.
Photoluminescence (PL) is one of the key experimental characterizations of optoelectronic materials, including conjugated polymers (CPs). In this study, a simplified model of an undoped cis-polyacetylene (cis-PA) oligomer was selected and used to explain the mechanism of photoluminescence (PL) of the CPs. Using a combination of the ab initio electronic structure and a time-dependent density matrix methodology, the photo-induced time-dependent excited state dynamics were computed. We explored the phonon-induced relaxation of the photoexcited state for a single oligomer of cis-PA. Here, the dissipative Redfield equation of the motion was used to compute the dissipative excited state dynamics of electronic degrees of freedom. This equation used the nonadiabatic couplings as parameters. The computed excited state dynamics showed that the relaxation rate of the electron is faster than the relaxation rate of the hole. The dissipative excited-state dynamics were combined with radiative recombination channels to predict the PL spectrum. The simulated results showed that the absorption and emission spectra both have a similar transition. The main result is that the computed PL spectrum demonstrates two mechanisms of light emission originating from (i) the inter-band transitions, corresponding to the same range of transition energies as the absorption spectrum and (ii) intra-band transitions not available in the absorption spectra. However, the dissipative Redfield equation of the motion was used to compute the electronic degrees of freedom of the nonadiabatic couplings, which helped to process the time propagation of the excited dynamic state. This excited dynamic state shows that the relaxation rate of the electron is faster than the relaxation rate of the hole, which can be used for improving organic semiconductor materials for photovoltaic and LED applications. Full article
(This article belongs to the Special Issue Advances in Excited State Dynamics in Functional Materials)
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