Sökning: "graphane"
Hittade 4 avhandlingar innehållade ordet graphane.
1. Formation stability and electronic structure of surfaces and interfaces from first principles
Sammanfattning : This thesis deals with two closely interwoven aspects of first-principle(density functional theory) materials modeling:(1)~prediction of atomic structure & chemical composition,and (2)~prediction of electronic properties.In the first part, we focus on atomic structure (AS) and chemical composition (CC) of surface and interface systems. LÄS MER
2. Influence of defects and impurities on the properties of 2D materials
Sammanfattning : Graphene, the thinnest material with a stable 2D structure, is a potential alternative for silicon-based electronics. However, zero band gap of graphene causes a poor on-off ratio of current thus making it unsuitable for logic operations. This problem prompted scientists to find other suitable 2D materials. LÄS MER
3. Computational Insights on Functional Materials for Clean Energy Storage : Modeling, Structure and Thermodynamics
Sammanfattning : The exponential increase in the demands of world’s energy and the devastating effects of current fossil fuels based sources has forced us to reduce our dependence on the current sources as well as finding cleaner, cheaper and renewable alternates. Being abundant, efficient and renewable, hydrogen can be opted as the best possible replacement of the diminishing and harmful fossil fuels. LÄS MER
4. Electronic properties of complex interfaces and nanostructures
Sammanfattning : This thesis investigates the structural and electronic properties of graphene, polyaromatic hydrocarbon (PAH) molecules, and other carbon-based materials, when interacting with metallic surfaces, as well as under the influence of different types of perturbations. Density functional theory, incorporating van der Waals interactions, has been employed. LÄS MER