Singlet fission relevant energetics from optimally tuned range-separated hybrids

Physical Chemistry Chemical Physics : PCCP
Mojtaba Alipour, Zahra Safari

Abstract

As a promising idea to design high-efficiency organic photovoltaics, singlet fission (SF) mechanism, i.e., generating two triplet excitons out of a single photon absorption, has recently come into the spotlight. Even though much effort has been devoted to this arena, accurately accounting for the SF process from the theoretical perspective has proven to be challenging. Herein, the SF energetics have thoroughly been investigated with the help of optimally tuned range-separated hybrid functionals (OT-RSHs) in both gas and solvent phases. Taking a series of experimentally known SF chromophores as working models, we have proposed and validated several variants of OT-RSH approximations for the reliable prediction of the energy levels which match the crucial criteria for the SF process, namely, the negative singlet-triplet and triplet-triplet energy gaps. We scrutinize the role of the OT-RSH ingredients, i.e., the underlying density functional approximations, short- and long-range exact-like exchange, as well as the range-separation parameter, for our purpose. The newly designed OT-RSHs outperform the standard RSHs and other related schemes such as screened-exchange approximations as well as other density functionals from different r...Continue Reading

References

Sep 5, 1980·Biochimica Et Biophysica Acta·H RademakerL N Duysens
Sep 15, 1988·Physical Review A: General Physics·A D Becke
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Jul 23, 2004·The Journal of Chemical Physics·Yoshihiro TawadaKimihiko Hirao
Jul 13, 2005·The Journal of Chemical Physics·Muneaki KamiyaKimihiko Hirao
Aug 12, 2005·Chemical Reviews·Jacopo TomasiRoberto Cammi
Oct 26, 2005·Physical Review Letters·D KäferCh Wöll
Nov 10, 2005·Chemical Reviews·Andreas Dreuw, Martin Head-Gordon
Sep 1, 2006·The Journal of Chemical Physics·Oleg A VydrovGustavo E Scuseria
Dec 21, 2006·The Journal of Chemical Physics·Aliaksandr V KrukauGustavo E Scuseria
Dec 28, 2006·The Journal of Chemical Physics·Oleg A Vydrov, Gustavo E Scuseria
Apr 28, 2007·The Journal of Chemical Physics·Jong-Won SongKimihiko Hirao
Dec 18, 2007·The Journal of Chemical Physics·Thomas M HendersonAndreas Savin
Mar 5, 2008·The Journal of Chemical Physics·Jeng-Da Chai, Martin Head-Gordon
Nov 8, 2008·Physical Chemistry Chemical Physics : PCCP·Jeng-Da Chai, Martin Head-Gordon
Dec 23, 2009·The Journal of Physical Chemistry. a·Andrew F SchwerinJosef Michl
Jan 9, 2010·Annual Review of Physical Chemistry·Roi BaerUlrike Salzner
Jul 24, 2010·Nature Chemistry·Paul M ZimmermanCharles B Musgrave
Nov 9, 2010·Chemical Reviews·Millicent B Smith, Josef Michl
Mar 22, 2012·Journal of the American Chemical Society·Sean T RobertsStephen E Bradforth
Apr 19, 2012·Physical Chemistry Chemical Physics : PCCP·Lin MaGagik G Gurzadyan
Apr 24, 2012·The Journal of Chemical Physics·You-Sheng LinJeng-Da Chai
Aug 21, 2012·Journal of Chemical Theory and Computation·Michael E Foster, Bryan M Wong
Nov 8, 2012·Physical Chemistry Chemical Physics : PCCP·Roberto Peverati, Donald G Truhlar
Jan 10, 2013·Annual Review of Physical Chemistry·Millicent B Smith, Josef Michl
Jan 31, 2013·Accounts of Chemical Research·Jonathan J Burdett, Christopher J Bardeen
Feb 2, 2013·Physical Review Letters·Sivan Refaely-AbramsonLeeor Kronik
Apr 16, 2013·Accounts of Chemical Research·Wai-Lun ChanX-Y Zhu
May 10, 2013·Accounts of Chemical Research·Mark W B WilsonRichard H Friend
Jun 8, 2013·The Journal of Chemical Physics·Andreas KarolewskiStephan Kümmel
Apr 5, 2014·Journal of the American Chemical Society·Tao ZengNandini Ananth
Apr 17, 2014·Journal of the American Chemical Society·Joel N SchraubenJustin C Johnson
Jul 10, 2014·The Journal of Physical Chemistry. a·Yuhan ChenXiyou Li
Dec 6, 2014·Journal of the American Chemical Society·Jin WenJosef Michl
Jun 23, 2015·Angewandte Chemie·Eric A MarguliesMichael R Wasielewski
Aug 12, 2015·The Journal of Physical Chemistry Letters·Oleg VarnavskiTheodore Goodson
Aug 12, 2015·The Journal of Physical Chemistry Letters·Chou-Hsun Yang, Chao-Ping Hsu

❮ Previous
Next ❯

Software Mentioned

ORCA chemistry
GAUSSIAN09
B3LYP
CAM
ORCA

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.

© 2021 Meta ULC. All rights reserved