Long-Range Effects in Topologically Defective Arm-Chair Graphene Nanoribbons

Autor: Enrique Louis, Guillermo Chiappe, José A. Vergés, Emilio San-Fabián

Publikováno v: Nanomaterials, Vol 14, Iss 9, p 778 (2024)

The electronic structure of 7/9-AGNR superlattices with up to eight unit cells has been studied by means of state-of-the-art Density Functional Theory (DFT) and also by two model Hamiltonians, the first one including only local interactions (Hubbard

Externí odkaz: https://doaj.org/article/ef2363228fbc4897bab97e1d16f3ae93

Transport and Optical Gaps in Amorphous Organic Molecular Materials

Autor: Emilio San-Fabián, Enrique Louis, María A. Díaz-García, Guillermo Chiappe, José A. Vergés

Publikováno v: Molecules, Vol 24, Iss 3, p 609 (2019)

The standard procedure to identify the hole- or electron-acceptor character of amorphous organic materials used in OLEDs is to look at the values of a pair of basic parameters, namely, the ionization potential (IP) and the electron affinity (EA). Rec

Externí odkaz: https://doaj.org/article/b72b587f724145a8a29e032caa38bc8b

Singlet‐Triplet Excited‐State Inversion in Heptazine and Related Molecules: Assessment of TD‐DFT and ab initio Methods

Autor: Juan Carlos Sancho-García, Emilio San-Fabián, Yoann Olivier, Gaetano Ricci

Publikováno v: RUA. Repositorio Institucional de la Universidad de Alicante
Universidad de Alicante (UA)

We have investigated the origin of the S1-T1 energy levels inversion for heptazine, and other N-doped π-conjugated hydrocarbons, leading thus to an unusually negative singlet-triplet energy gap (DEST < 0). Since this inversion might rely on substant

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6e98314c85b665e5496d2b8e42cca5a2
https://hdl.handle.net/10045/113742

peri-Acenoacene Molecules: Tuning of the Singlet and Triplet Excitation Energies by Modifying their Radical Character

Autor: Emilio San-Fabián, Ángel J. Pérez-Jiménez, Yoann Olivier, Gaetano Ricci, Alicia Omist, Juan Carlos Sancho-García, Amel Derradji

Publikováno v: RUA. Repositorio Institucional de la Universidad de Alicante
Universidad de Alicante (UA)

The energy difference between singlet and triplet excitons, or ΔEST, is a key magnitude for novel light-emission mechanisms (i.e., TADF or Thermally Activated Delayed Fluorescence) or other photoactivated processes. We have studied a set of conjugat

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::510d1cde8b7a47dd629d48b4be242220
http://hdl.handle.net/10045/118446

Are Electron Affinity and Ionization Potential Intrinsic Parameters to Predict the Electron or Hole Acceptor Character of Amorphous Molecular Materials?

Autor: María A. Díaz-García, Enrique Louis, Guillermo Chiappe, J. A. Vergés, Emilio San-Fabián

Publikováno v: RUA. Repositorio Institucional de la Universidad de Alicante
Universidad de Alicante (UA)
Digital.CSIC. Repositorio Institucional del CSIC
instname

Organic light emitting diodes (OLEDs) are current-driven devices that utilize light emission from excited states of molecules.(1) Operating OLEDs involves charge injection from the anode and the cathode into the adjacent organic layers, transport of

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b7bf4cc9511c44d23379fbde65c044bb
https://doi.org/10.1021/acs.jpclett.7b00681