Related papers: Novel First-Principles Insights into Graphene Fluo…
The formation of graphen-nanotube composites addresses a few basic problems. First, both partners are good donors and acceptors of electrons, which significantly complicates the intermolecular interaction between them leading to a two-well…
To increase public awareness of theoretical materials physics, a small group of high school students is invited to participate actively in a current research projects at Chalmers University of Technology. The Chalmers research group…
Since the discovery of graphene, its excellent physical properties has greatly improved the performance of many optoelectronic devices and brought important technological revolution to optical research and application. Here, we introduce…
Heat transfer between graphene and water is pivotal for various applications, including solarthermal vapor generation and the advanced manufacturing of graphene-based hierarchical structures in solution. In this study, we employ a…
We use a quantum-dynamical model to investigate the optical response of graphene under low excitation power. Ultrafast carrier relaxation processes, which play an important role for understanding the optical response of graphene, are…
Motivated by the recent realization of graphene sensors to detect individual gas molecules, we investigate the adsorption of H2O, NH3, CO, NO2, and NO on a graphene substrate using first-principles calculations. The optimal adsorption…
Photosynthesis first step mechanism concerns the sunlight absorption and both negative and positive charges separation. Recent and important photosynthesis literature claims that this mechanism is quantum mechanics controlled, however…
Recent discovery of new materials for thermoelectric energy conversion is enabled by efficient prediction of materials' performance from first-principles, without empirically fitted parameters. The novel simplified approach for computing…
The feature-rich electronic and magnetic properties of fluorine-doped graphene nanoribbons are investigated by the first-principles calculations. They arise from the cooperative or competitive relations among the significant chemical bonds,…
From both fundamental and technical points of view, a precise control of the layer number of graphene samples is very important. To reach this goal, atomic scale mechanisms of multilayer graphene growth on metal surfaces should be…
We report the synthesis and evidence of graphene fluoride, a two-dimensional wide bandgap semiconductor derived from graphene. Graphene fluoride exhibits hexagonal crystalline order and strongly insulating behavior with resistance exceeding…
Barrier films preventing permeation of gases and moistures are important for many industries ranging from food to medical and from chemical to electronic. From this perspective, graphene has recently attracted particular interest because…
The exfoliation energy, the energy required to peel off an atomic layer from the surface of a bulk material, is of fundamental importance in the science and engineering of two-dimensional materials. Traditionally, the exfoliation energy of…
Atomically thin crystals have recently been the focus of attention in particular after the synthesis of graphene, a monolayer hexagonal crystal structure of carbon. In this novel material class the chemically derived graphenes have…
We employ molecular dynamic simulations to study the reduction process of graphene-oxide (GO) in a chemically active environment enriched with hydrogen. We examine the concentration and pressure of hydrogen gas as a function of temperature…
Graphene oxide is a rising star among 2D materials, yet its interaction with liquid water remains a fundamentally open question: experimental characterization at the atomic scale is difficult, and modelling by classical approaches cannot…
The current paper presents the first attempt to recreate the origin of shungite carbon at microscopic level basing on knowledge accumulated by graphene science. The main idea of our approach is that different efficacy of chemical…
Graphene is a single layer of covalently bonded carbon atoms, which was discovered only 8 years ago and yet has already attracted intense research and commercial interest. Initial research focused on its remarkable electronic properties,…
Understanding the influence that copper substrate surface symmetry and oxygen impurities have on the growth of graphene by chemical vapor deposition is important for developing techniques for producing high quality graphene. Therefore, we…
The adoption of graphene in electronics, optoelectronics and photonics is hindered by the difficulty in obtaining high quality material on technologically-relevant substrates, over wafer-scale sizes and with metal contamination levels…