A nonempirical model potential technique for calculations of band structures of polymers

André, J. M.; Burke, Luke A.; Delhalle, Joseph; Nicolas, G.; Durand, Philippe

doi:10.1002/qua.560160829

Cited by 4 publications

(4 citation statements)

References 21 publications

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“…122 An improved TB model for π-conjugated systems was proposed by Andréet al based on valence effective Hamiltonians (VEHs). 123 Several works from Bredas and co-workers use VEH-based approaches to investigate the electronic band structures of πconjugated polymers. 112,124−130 In 1985, Siefert and Eschrig demonstrated that the TB method could be fit with parameters derived from DFT calculations.…”

Section: Modeling Resonance Energy and π-Conjugationmentioning

confidence: 99%

“…The early applications were centered on inorganic systems, with Leblanc first using it for anthracene crystal to obtain the electronic band structure . An improved TB model for π-conjugated systems was proposed by André et al based on valence effective Hamiltonians (VEHs) . Several works from Brédas and co-workers use VEH-based approaches to investigate the electronic band structures of π-conjugated polymers. ,− …”

Section: Quantum-chemical Approachesmentioning

confidence: 99%

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Computational Approaches for Organic Semiconductors: From Chemical and Physical Understanding to Predicting New Materials

2023

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While a complete understanding of organic semiconductor (OSC) design principles remains elusive, computational methods�ranging from techniques based in classical and quantum mechanics to more recent data-enabled models�can complement experimental observations and provide deep physicochemical insights into OSC structure− processing−property relationships, offering new capabilities for in silico OSC discovery and design. In this Review, we trace the evolution of these computational methods and their application to OSCs, beginning with early quantum-chemical methods to investigate resonance in benzene and building to recent machine-learning (ML) techniques and their application to ever more sophisticated OSC scientific and engineering challenges. Along the way, we highlight the limitations of the methods and how sophisticated physical and mathematical frameworks have been created to overcome those limitations. We illustrate applications of these methods to a range of specific challenges in OSCs derived from π-conjugated polymers and molecules, including predicting charge-carrier transport, modeling chain conformations and bulk morphology, estimating thermomechanical properties, and describing phonons and thermal transport, to name a few. Through these examples, we demonstrate how advances in computational methods accelerate the deployment of OSCsin wide-ranging technologies, such as organic photovoltaics (OPVs), organic light-emitting diodes (OLEDs), organic thermoelectrics, organic batteries, and organic (bio)sensors. We conclude by providing an outlook for the future development of computational techniques to discover and assess the properties of highperforming OSCs with greater accuracy.

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Section: Modeling Resonance Energy and π-Conjugationmentioning

confidence: 99%

Section: Quantum-chemical Approachesmentioning

confidence: 99%

Computational Approaches for Organic Semiconductors: From Chemical and Physical Understanding to Predicting New Materials

2023

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“…Recently, Nicolas and Durand [9] have developed a promising effective Hamiltonian technique which provides ab initio double-zeta quality monoelectronic levels for hydrocarbon molecules. The method has now been extended to polymers [21,22]. In this section, we describe the application of this technique to a wide range of conjugated polymers, with special emphasis on the computation of ionization potentials which are of prime importance in the acceptor-doping process.…”

Section: The Effective Hamiltonian Technique For Polymers: Applicatiomentioning

confidence: 99%

Nonempirical studies of the electronic properties of highly conducting polymers

Brédas

Chance²,

Baughman³

et al. 2009

Int. J. Quantum Chem.

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We present ab initio calculations on the electronic structure of highly conducting polymers. A Hartree-Fock study of the lithium doping of all-trans polyacetylene demonstrates that the bond alternation, present in the undoped chain is dramatically reduced as the charge transfer from the lithium atom increases. At 4 . l e transferred per CH unit, we predict equal bond lengths. The relationship of these results to the soliton model for polyacetylene is discussed. Nonempirical effective Hamiltonian calculations on undoped polyacetylene, polydiacetylene, poly@-phenylene) and derivatives including poly@-phenylene sulfide) are described. These calculations provide reliable bandwidths and ionization potentials. The ionization potential results are in good agreement with experimental estimates; the bandwidth results yield a satisfying qualitative correlation to the conductivities obtained on doping for the various systems considered.

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“…Atrav es deste procedimento, as bandas de energia para diferentes n veis de dopagem em politiofeno foram calculadas atrav es do m etodo VEH (Valence E ective Hamiltonian). Esta t ecnica foi inicialmente desenvolvida para mol eculas por Nicolas e Durand 70, 71] e estendida para o estudo de pol meros por Andr e et al 72,69], fornecendo resultados de qualidade ab initio para o espectro de valência de uma s erie de pol meros conjugados 1, 73]. Em rela cão ao oligômero dic ation, a região quin oide era constitu da por 6 an eis.…”

Section: Espectro De Absor Cão Uv-vis Velunclassified

Estrutura eletrônica de polímeros tri-heterocíclicos baseados em furano e tiofeno

Doretto¹

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A nonempirical model potential technique for calculations of band structures of polymers

Cited by 4 publications

References 21 publications

Computational Approaches for Organic Semiconductors: From Chemical and Physical Understanding to Predicting New Materials

Computational Approaches for Organic Semiconductors: From Chemical and Physical Understanding to Predicting New Materials

Nonempirical studies of the electronic properties of highly conducting polymers

Estrutura eletrônica de polímeros tri-heterocíclicos baseados em furano e tiofeno

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