Article
Chemistry, Multidisciplinary
John A. Gil-Corrales, Juan A. Vinasco, Miguel E. Mora-Ramos, Alvaro L. Morales, Carlos A. Duque
Summary: In this work, an out-of-equilibrium GaAs/AlGaAs double-barrier resonant tunneling diode system is reviewed. The effects of donor density and external potentials are studied using the finite-element approach and the Landauer formalism. The appearance of negative differential resistance (NDR) is observed, which is a fundamental characteristic of practical applications in devices. The simulation results are compared with experimental data and show good agreement in terms of the resonance peak in the current.
Article
Chemistry, Physical
Aseem Rajan Kshirsagar, Xavier Blase, Claudio Attaccalite, Roberta Poloni
Summary: MOF-5 has been identified as a wide-band-gap insulator with strong excitonic effects, resulting in optical properties that align well with experimental results. The study also delves into the origin of past incorrect conclusions and discusses the implications of these findings.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Materials Science, Multidisciplinary
Massimiliano Comin, Vincent Lemaur, Andrea Giunchi, David Beljonne, Xavier Blase, Gabriele D'Avino
Summary: Depending on the sample preparation protocol, doped semi-crystalline polymers can have different structures, leading to different charge-transport and thermoelectric properties. In this study, accurate hybrid quantum-classical calculations were used to explore the intricate relationship between structure and properties, taking into account the effect of the environment. The findings reveal that the position of dopants in the polymer lamellae significantly affects their electron affinity, and the orbital overlap between dopants in different regions of the polymer determines the charge-transfer states. Moreover, the interaction between the charge carrier and the ionized dopants is influenced by the dopant position.
JOURNAL OF MATERIALS CHEMISTRY C
(2022)
Article
Physics, Applied
Ji Ung Lee
Summary: The study presents a quasi-ballistic transport model for highly scaled transistors, with a small number of fitting parameters derived from the underlying physics of transport in ballistic conductors. The model is shown to perform well against a wide range of nanoscale transistors, demonstrating its effectiveness in describing transport in modern transistors with channel lengths approaching the mean scattering length of carriers.
JAPANESE JOURNAL OF APPLIED PHYSICS
(2021)
Article
Chemistry, Physical
Weilu Gao, Davoud Adinehloo, Xinwei Li, Ali Mojibpour, Yohei Yomogida, Atsushi Hirano, Takeshi Tanaka, Hiromichi Kataura, Ming Zheng, Vasili Perebeinos, Junichiro Kono
Summary: This study investigates the chirality-dependent electronic transport properties of single-chirality SWCNT films, revealing pronounced electronic localization phenomena and providing insights for designing and deploying macroscopic SWCNT solid-state devices. The research highlights the importance of understanding chirality-dependent behaviors in SWCNTs for various applications.
Article
Multidisciplinary Sciences
Zhe Cheng, Ruiyang Li, Xingxu Yan, Glenn Jernigan, Jingjing Shi, Michael E. Liao, Nicholas J. Hines, Chaitanya A. Gadre, Juan Carlos Idrobo, Eungkyu Lee, Karl D. Hobart, Mark S. Goorsky, Xiaoqing Pan, Tengfei Luo, Samuel Graham
Summary: Localized interfacial phonon modes have been observed at a high-quality epitaxial Si-Ge interface at around 12 THz, which significantly contribute to the total thermal boundary conductance. Through molecular dynamics simulations and experimental validation, the impact of these interfacial phonon modes on total thermal boundary conductance has been revealed.
NATURE COMMUNICATIONS
(2021)
Article
Materials Science, Multidisciplinary
Changjun Lee, Junwoo Kim, Jonghoon Lee, Woocheol Lee, Minwoo Song, Kyeong-Yoon Baek, Jiwon Shin, Jongwoo Nam, Jeongjae Lee, Keehoon Kang, Takhee Lee
Summary: In this study, the authors enhanced the photoresponsivity of molecular junction devices by using organohalide perovskite/graphene heterojunction and investigated the role of self-assembled monolayer (SAM) in enhancing the photoresponsivity. They also elucidated the mechanism of light-induced coupling. These findings contribute to the design of high-performance molecular optoelectronic devices.
ADVANCED OPTICAL MATERIALS
(2022)
Article
Physics, Condensed Matter
A. D. Lobanov, A. D. Lobanova, A. M. Pupasov-Maksimov
Summary: This paper investigates the Braess paradox in quantum transport, using the scattering matrix formalism to consider a two-parameter family of mesoscopic conductors with the topology of the classical Braess transport network. The study finds that the Braess paradox and normal transport regimes can coexist under the same congestion.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Chemistry, Multidisciplinary
Xianwei Sha, Clifford M. Krowne
Summary: In this paper, the use of gamma graphyne-n is proposed to achieve regions of the electronic band structure with an apparent bandgap. Comparisons between graphyne-1 and graphyne-2 in terms of electron spatial density and electronic band structures have been conducted for the first time. Ab initio quantum calculations were performed using both LDA and GGA for DFT.
NANOSCALE ADVANCES
(2021)
Article
Materials Science, Multidisciplinary
Alexander Filusch, Holger Fehske
Summary: Mechanical deformations and dynamical drive are combined to design a tunable valley filtering device in α-T-3 lattices. Periodic strain generates valley-polarized transmission, which can be controlled by driving frequency.
Article
Materials Science, Multidisciplinary
Matthew D. Horner, Jiannis K. Pachos
Summary: This study reveals that fermionic systems such as graphene can exhibit counterintuitive relativistic effects at their boundaries, which may influence their coupling to leads, transport properties, or response to external fields.
Article
Materials Science, Multidisciplinary
P. Marauhn, M. Rohlfing
Summary: The electronic and optical properties of layered materials are affected by the image charge effect, which is caused by the dielectric environment. This effect varies between layers in multilayer structures, but its implications on interlayer coupling are not well understood. A macroscopic dielectric continuum model is proposed to describe the variation of dielectric screening effects, and an efficient method for incorporating this effect in electronic structure calculations is presented. By applying this method to multilayer MoS2, an energetic decoupling of the surface layer is observed, leading to the formation of a surface-layer band gap. Furthermore, the image charge effect can cause spatial modulation of interlayer coupling by changing the band alignment between layers.
Article
Physics, Multidisciplinary
C. L. Kane
Summary: We introduce a nonlinear frequency-dependent D +1 terminal conductance that characterizes a D-dimensional Fermi gas, generalizing the Landauer conductance in D = 1. We show that for a 2D ballistic conductor, this conductance is quantized and can probe the Euler characteristic of the Fermi sea. We also critically analyze the roles of electrical contacts and Fermi liquid interactions, and propose experiments on 2D Dirac materials, such as graphene, using a triple point contact geometry.
PHYSICAL REVIEW LETTERS
(2022)
Article
Computer Science, Interdisciplinary Applications
Antik Sihi, Sudhir K. Pandey
Summary: Exploring the transport properties of different materials brings new avenues for understanding emergent phenomena and practical applications. The program TRACK is introduced for calculating transport properties using the Kubo formalism. It can compute temperature-dependent electrical conductivity, electronic part of thermal conductivity, Seebeck coefficient, and Lorenz number. The program has been benchmarked on different materials and shows good agreement with experimental data.
COMPUTER PHYSICS COMMUNICATIONS
(2023)
Article
Chemistry, Multidisciplinary
Kim Eklund, Antti J. Karttunen
Summary: Nitrogen-doped carbon nanotubes (N-CNTs) hold promise in various applications, with this study using hybrid density functional theory and semiclassical Boltzmann transport theory to investigate the impact of different substitutional nitrogen doping configurations on the electrical conductivity of N-CNTs. The results show significant variations in conductivity and relative energies of different dopant configurations, providing insights for optimizing the electrical transport properties of N-CNTs.
Article
Materials Science, Multidisciplinary
Leo Rizzi, Andreas Zienert, Joerg Schuster, Martin Koehne, Stefan E. Schulz
COMPUTATIONAL MATERIALS SCIENCE
(2019)
Article
Physics, Condensed Matter
Florian Fuchs, Sibylle Gemming, Joerg Schuster
JOURNAL OF PHYSICS-CONDENSED MATTER
(2019)
Article
Chemistry, Multidisciplinary
Andrea Preuss, Sebastian Notz, Eduard Kovalski, Marcus Korb, Thomas Blaudeck, Xiao Hu, Joerg Schuster, Dominique Miesel, Tobias Rueffer, Alexander Hildebrandt, Katja Schreiter, Stefan Spange, Stefan E. Schulz, Heinrich Lang
CHEMISTRY-A EUROPEAN JOURNAL
(2020)
Article
Materials Science, Multidisciplinary
Christian Wagner, Thomas Blaudeck, Peter Meszmer, Simon Boettger, Florian Fuchs, Sascha Hermann, Joerg Schuster, Bernhard Wunderle, Stefan Eberhard Schulz
PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE
(2019)
Article
Physics, Applied
Florian Fuchs, Muhammad Bilal Khan, Dipjyoti Deb, Darius Pohl, Joerg Schuster, Walter M. Weber, Uwe Muehle, Markus Loeffler, Yordan M. Georgiev, Artur Erbe, Sibylle Gemming
JOURNAL OF APPLIED PHYSICS
(2020)
Article
Engineering, Aerospace
Max Huber, Andreas Zienert, Perez Weigel, Martin Schuller, Hans-Reinhard Berger, Joerg Schuster, Thomas Otto
Summary: This paper analyzes and optimizes synthetic jet actuators (SJAs) using a known one-dimensional analytical model. It found a power law describing the coupling between diaphragm resonance frequency and cavity volume, and calculated optimal orifice dimensions based on cavity height in agreement with literature. A transient oscillation correction is necessary for accurate simulation outcomes.
AIRCRAFT ENGINEERING AND AEROSPACE TECHNOLOGY
(2021)
Article
Materials Science, Multidisciplinary
Diana Slawig, Leo Rizzi, Tom Rothe, Jorg Schuster, Christoph Tegenkamp
Summary: This study analyzed nanographite-based materials using a combination of experimental analysis, including 4-point probe STM and simulation, to provide a comprehensive understanding of microscopic and macroscopic properties. The experimental results determined the full macroscopic conductivity tensor, and microstructural simulations mapped these macroscopic properties to the microscopic building blocks of the sample. By combining these approaches, a coherent and comprehensive description of the electrical material parameters across various length scales was presented.
JOURNAL OF MATERIALS SCIENCE
(2021)
Article
Nanoscience & Nanotechnology
Holger Fiedler, Florian Fuchs, Jerome Leveneur, Mitchell Nancarrow, David R. G. Mitchell, Joeg Schuster, John Kennedy
Summary: Ion implantation of noble gases is shown to increase the piezoelectric modulus of aluminum nitride (AlN) by up to 30%. This enhancement is attributed to noble gas atoms causing deformation of the wurtzite AlN structure, resulting in a significant increase in the longitudinal piezoelectric coefficient. Optimal ion implantation conditions for achieving a high piezoelectric coefficient involve heavier elements, larger fluences, and non-aligned implantation angles relative to the wurtzite crystal.
ADVANCED ELECTRONIC MATERIALS
(2021)
Article
Chemistry, Multidisciplinary
Ahmad Echresh, Himani Arora, Florian Fuchs, Zichao Li, Rene Huebner, Slawomir Prucnal, Joerg Schuster, Peter Zahn, Manfred Helm, Shengqiang Zhou, Artur Erbe, Lars Rebohle, Yordan M. Georgiev
Summary: A symmetric Hall bar configuration was used to fabricate highly p-type germanium nanowires and check their homogeneity in terms of resistivity and Hall coefficient. It was found that with decreasing nanowire width, resistivity increases and carrier concentration decreases.
Article
Chemistry, Physical
Xiao Hu, Joerg Schuster
Summary: Thermal atomic layer etching (ALE) is a novel approach for precise material etching at the atomic level. This study proposes a two-step mechanism for the etching of AlF3 with AlMe3 and evaluates the feasibility of using alternative precursors SiCl4, TiCl4, and AlClMe2 for thermal ALE of Al2O3.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Physical
Max Huber, Xiao Hu, Andreas Zienert, Joerg Schuster, Stefan E. E. Schulz
Summary: The interaction between thin evaporating fluid films and solids is studied using water on LiTaO3 as an example. The adsorption energies are computed and used to calculate the Gibbs free energy of water adsorption. The parameters for the disjoining pressure are obtained by fitting its integral to the computed Gibbs free energy. The temporal evolution of the water layer is described using known models for spin drying and evaporation, and the vapor above the water layer is modeled by diffusion.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Nanoscience & Nanotechnology
Thomas Joseph, Florian Fuchs, Joerg Schuster
Summary: This publication investigates the impact of orientation, confinement, and strain on the electronic structure of thin silicon slabs using density functional theory. The study shows that confinement widens the band gap and transforms the band gap type, while strain can also alter the band gap and band gap type in thin silicon layers. Comparing findings for different crystal orientations, the study demonstrates the high relevance of considering the electronic structure of strained and confined silicon for modeling actual devices.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
(2023)
Article
Physics, Multidisciplinary
Tom Simon Rodemund, Fabian Teichert, Martina Hentschel, Joerg Schuster
Summary: This study focuses on the electronic quantum transport in graphene nanoribbon networks on mesoscopic length scales, particularly on zigzag graphene nanoribbons. The conductance properties of statistical networks are investigated using a density-functional-based tight-binding model for determining the electronic structure and quantum transport theory for calculating electronic transport properties. A new efficient network decimation algorithm is introduced to reduce complexity in generic three-dimensional graphene nanoribbon networks. The results are compared with semi-classical calculations based on the nodal analysis approach and the dependence of conductance on network density and size is discussed. The findings highlight the necessity of solving the quantum network using the efficient approach for accurately modeling electron transport through graphene nanoribbon networks.
NEW JOURNAL OF PHYSICS
(2023)
Article
Nanoscience & Nanotechnology
Leo Rizzi, Amaliya F. Wijaya, Logeshwaran Vellingirisamy Palanisamy, Joerg Schuster, Martin Koehne, Stefan E. Schulz
