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The electronic properties of single- and multi-cation transparent conducting oxides (TCOs) are investigated using first-principles density functional approach. A detailed comparison of the electronic band structure of stoichiometric and…

Materials Science · Physics 2015-05-18 Julia E. Medvedeva , Chaminda L. Hettiarachchi

While charge carrier dynamics and thermal management are both keys to the operational efficiency and stability for energy-related devices, experimental techniques that can simultaneously characterize both properties are still lacking. In…

In rechargeable batteries, electron transport properties of inorganics in the solid-electrolyte interphase (SEI) critically determine the safety, lifespan and capacity loss of batteries. However, the electron transport properties of…

Materials Science · Physics 2025-01-23 Xiangyi Zhou , Rongzhi Gao , Ziyang Hu , Weijun Zhou , YanHo Kwok , GuanHua Chen

We investigate from first-principles many-body theory the role of the donor conjugation length in doped organic semiconductors forming charge-transfer complexes (CTCs) exhibiting partial charge transfer. We consider oligothiophenes (nT)…

Materials Science · Physics 2022-08-16 Ana M. Valencia , Caterina Cocchi

Since the discovery of the TTF-TCNQ charge transfer complex as the first metallic material composed of molecules, many other molecular metals were reported. It was however only recently that the first metal-free single-component organic…

Materials Science · Physics 2019-11-07 Tobias Schlöder , Wolfgang Wenzel

Semiconducting two-dimensional transition metal chalcogenide crystals have been regarded as the promising candidate for the future generation of transistor in modern electronics. However, how to fabricate those crystals into practical…

Mesoscale and Nanoscale Physics · Physics 2014-11-18 Xue Liu , Jin Hu , Chunlei Yue , Nicholas D. Della Fera , Yun Ling , Zhiqiang Mao , Jiang Wei

Organic dopants are frequently used to surface-dope inorganic semiconductors. The resulted hybrid inorganic-organic materials have a crucial role in advanced functional materials and semiconductor devices. In this article, we study charge…

Materials Science · Physics 2017-08-01 Xiaoming Wang , Keivan Esfarjani , Mona Zebarjadi

Semiconducting transition metal dichalcogenides (TMDs) have emerged as materials that can be used to realize two-dimensional (2D) crystals possessing rather unique transport and optical properties. Most research has so far focused on sulfur…

The interaction of the strong electron-acceptor tetracyanoethylene (TCNE) with the Cu(100) surface has been studied with scanning tunneling microscopy experiments and first-principles density functional theory calculations. We compare two…

Materials Science · Physics 2008-11-24 Stéphane Bedwani , Daniel Wegner , Michael F. Crommie , Alain Rochefort

Virtually all organic (opto)electronic devices rely on organic/inorganic interfaces with specific properties. These properties are, in turn, inextricably linked to the interface structure. Therefore, a change in structure can introduce a…

Materials Science · Physics 2022-04-21 Lukas Hörmann , Andreas Jeindl , Oliver T. Hofmann

High-performance $n$-type organic field-effect transistors were developed with ionic-liquid gates and N,N$^"$-bis(n-alkyl)-(1,7 and 1,6)-dicyanoperylene-3,4:9,10-bis(dicarboximide)s single-crystals. Transport measurements show that these…

Materials Science · Physics 2015-05-20 S. Ono , N. Minder , Z. Chen , A. Facchetti , A. F. Morpurgo

The organic materials (TMTSF)2X are unique unconventional superconductors with archetypal quasi-one-dimensional (Q1D) electronic structures. Here, based on our comprehensive field-angle-resolved calorimetry of (TMTSF)2ClO4, we succeeded in…

Superconductivity · Physics 2012-04-05 Shingo Yonezawa , Yoshiteru Maeno , Klaus Bechgaard , Denis Jerome

Crystals of 1,3,5-tripyrrolebenzene (TPB) contain closely packed, perfectly cofacial stacks of benzene rings with large wavefunction overlap, making it an interesting candidate organic semiconductor. We study TPB using a variety of…

Materials Science · Physics 2013-11-05 Brett Ellman , Robert Twieg

Layered conductive metal-organic frameworks (LCMOFs) show great promise in energy and electronics due to their high electrical conductivity and tunable pore structures. They are considered ideal "phonon-glass, electron-crystal" materials.…

In recent years, charge transport in metal-organic frameworks (MOFs) has shifted into the focus of scientific research. In this context, systems with efficient through-space charge transport pathways resulting from pi-stacked conjugated…

Materials Science · Physics 2020-12-01 Christian Winkler , Egbert Zojer

We report a study on the relationship between structure and electron transport properties of nanoscale graphene/pentacene interfaces. We fabricated graphene/pentacene interfaces from 10-30 nm thick needle-like pentacene nanostructures down…

Mesoscale and Nanoscale Physics · Physics 2023-05-05 Michel Daher Mansour , Jacopo Oswald , Davide Beretta , Michael Stiefe , Roman Furrer , Michel Calame , Dominique Vuillaume

The electronic transport of electrons and holes through stacks of $\alpha$,$\ome ga$-dicyano-$\beta$,$\beta$'-dibutyl- quaterthiophene (DCNDBQT) as part of a nov el organic ferroic field-effect transistor (OFFET) is investigated. The novel…

Materials Science · Physics 2015-05-14 T. Kunze , S. Gemming , V. Pankoke , K. Morawetz , R. Luschtinetz , G. Seifert

The ultimate performance - ratio of electrical conductivity to optical absorbance - of single- walled carbon nanotube (SWCNTs) transparent conductive films (TCFs) is an issue of considerable application relevance. Here, we present direct…

Mesoscale and Nanoscale Physics · Physics 2016-02-01 Kimmo Mustonen , Patrik Laiho , Antti Kaskela , Toma Susi , Albert G. Nasibulin , Esko I. Kauppinen

The $\alpha/\beta$ interface is central to the microstructure and mechanical properties of titanium alloys. We investigate the structure, thermodynamics and migration of the coherent and semicoherent Ti $\alpha/\beta$ interfaces as a…

Materials Science · Physics 2023-12-11 Siqi Wang , Tongqi Wen , Jian Han , David J. Srolovitz

The Temperature Induced Neutral to Ionic phase Transition (TI-NIT) is a rare phenomenon occurring in mixed stack charge transfer (CT) crystals made up of alternating $\pi$-electron Donor (D) and Acceptor (A) molecules. We were able to grow…

Materials Science · Physics 2022-03-14 Elena Ferrari , Francesco Mezzadri , Matteo Masino