Organic Semiconductors

Riede, Moritz; Lüssem, Björn; Leo, Karl; Rahman, Abu Zayed Mohammad Saliqur

doi:10.1016/b978-0-12-803581-8.10535-1

Cited by 2 publications

(1 citation statement)

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“…The type of semiconduction of pure intrinsic organic semiconductors can be changed by doping with a strong electron acceptor (from n- to p-type) or doping with a strong electron donor (from p- to n-type). In this context we would like to note that the balance between the shape and energies of frontier molecular orbitals, optical band gaps, IPs, and EAs of potential organic semiconductors (OSC) and dopants is very important for the estimation of energetic structure in the p–n homojunction or heterojunction devices. , In principle, a p-type molecular dopant is a molecule with the LUMO deep enough to extract an electron from the HOMO of organic semiconductor. Likewise, an n-type molecular dopant is a molecule with the HOMO shallow enough to donate an electron to the LUMO of organic semiconductor.…”

Section: Resultsmentioning

confidence: 99%

Design of Novel Generations of Planar Sunflower Molecules: Theoretical Comparative Study of Electronic Structure and Charge Transport Characteristics

et al. 2019

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A series of novel hetero[n]circulenes of the first, second, and the third generation including S and Se heteroatoms for n = 6, 7, 8, and 9 were theoretically designed. Their chemical and electronic structures were investigated using B3LYP-based computational method. The interaction energies and electric drift mobilities were evaluated for model parallel-stacked and parallel-slipped dimer configurations at the room temperature using the Marcus theory and the Einstein relation. On the basis of the calculated properties, the second and third generation of sunflower molecules containing the six-membered central ring are suggested to be perspective candidates for the construction of organic p- and n-type semiconductors, respectively. The obtained results were also compared with the theoretical and published experimental results for reference α-sexithiophene, [6]circulene (coronene), and octathio[8]circulene (sulflower) molecules.

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Section: Resultsmentioning

confidence: 99%