Related papers: Machine learning of microscopic ingredients for gr…
We report significant changes of optical conductivity in single layer graphene induced by mild oxygen plasma exposure, and explore the interplay between carrier doping, disorder, and many-body interactions from their signatures in the…
Glass-forming liquids exhibit slow dynamics below their melting temperatures, maintaining an amorphous structure reminiscent of normal liquids. Distinguishing microscopic structures in the supercooled and high-temperature regimes remains a…
In this paper, we propose a combined modeling of molecular mechanics (MM) and the tight-binding (TB) approach, which enables us to study the effect of factors such as external local forces, constraints, and vacancy defects on electronic…
We have developed the combination of an etching and deposition technique that enables the fabrication of locally gated graphene nanostructures of arbitrary design. Employing this method, we have fabricated graphene nanoconstrictions with…
We develop a robust and versatile platform to define nanostructures at oxide interfaces via patterned top gates. Using LaAlO$_3$/SrTiO$_3$ as a model system, we demonstrate controllable electrostatic confinement of electrons to nanoscale…
This work presents a systematic review of the feature-rich essential properties in graphene-related systems using the first-principles method. The geometric and electronic properties are greatly diversified by the number of layers, the…
Recently supervised machine learning has been ascending in providing new predictive approaches for chemical, biological and materials sciences applications. In this Perspective we focus on the interplay of machine learning algorithm with…
MXene-based heterostructures have received considerable interest owing to their unique properties. Herein, we examine various heterostructures of a prototypical MXene and graphene using density functional theory. We find that the adhesion…
We present a theoretical analysis of the proximity effect at a graphene-superconductor interface. We use a tight-binding model for the electronic states in this system which allows to describe the interface at the microscopic level. Two…
Functional groups (FGs) are molecular substructures that are served as a foundation for analyzing and predicting chemical properties of molecules. Automatic discovery of FGs will impact various fields of research, including medicinal…
The electronic and optical properties of graphene nanoribbons under uniaxial periodic strain have been explored using various nearest-neighbor hopping patterns. It is found that by properly selecting hopping patterns, momentum-resolved gaps…
Both experimental and theoretical studies of the magnetic properties of micrographite and nanographite indicate a crucial role of the partial oxidation of graphitic zigzag edges in ferromagnetism. In contrast to total and partial…
The behavior of materials is influenced by a wide range of phenomena occurring across various time and length scales. To better understand the impact of microstructure on macroscopic response, multiscale modeling strategies are essential.…
With the ability to selectively control ionic flux, biological protein ion channels perform a fundamental role in many physiological processes. For practical applications that require the functionality of a biological ion channel, graphene…
Freestanding graphene membranes were functionalized with SnO2 nanoparticles. A detailed procedure providing uniform coverage and chemical synthesis is presented. Elemental composition was determined using scanning electron microscopy…
Large-scale perturbations in the microbiome constitution are strongly correlated, whether as a driver or a consequence, with the health and functioning of human physiology. However, understanding the difference in the microbiome profiles of…
It is well recognized that the miniaturization of electromechanical devices will bring a revolution to humanity in the coming decades synonymous with the effects of miniaturizing electronic devices in those previous. An electromechanical…
We investigate methods of microstructure representation for the purpose of predicting processing condition from microstructure image data. A binary alloy (uranium-molybdenum) that is currently under development as a nuclear fuel was studied…
Increasing energy demands of modern society requires deep understanding of the properties of energy storage materials as well as their performance tuning. We show that the capacitance of graphene oxide (GO) can be precisely tuned using a…
In view of a formal topology, two common terms, namely, connectivity and adjacency, determine the quality of C-C bonds of sp2 nanocarbons. The feature is the most sensitive point of the inherent topology of the species so that such external…