“To raise new questions, new possibilities, to regard old problems from a new angle, requires creative imagination and marks real advance in science.”
- Sir Albert Einstein -
DEFECTS IN 2D MATERIALS
Defects in materials are ubiquitous and at the nanoscale quantum effects, the impact is more pronounced, which could have a significant impact on device performance. At a high density of defect states, in a material with potential applications as a quantum transistor, intermediate band solar cells, etc. support the development of any practical applications, we need to develop a better understanding of the properties of disordered 2D materials and their hybrid structures. We use state-of-the-art techniques ranging from approaches in density functional theory to first-principles-based many-body model Hamiltonians to explore diverse arrays of materials.
Intercalation in layered materials
Chemical or electrical doping is one of the efficient ways of improving and controlling carrier transport, density, and charge injection in materials. One of such means of achieving this is via intercalation. . For example, intercalating Li into layered transition metal dichalcogenides (TMDs) have been for battery applications. in a variety of such systems and are exploring various organometallic molecules, e.g., metallocene as possible to tune the properties of TMDs. Initial first-principles calculations reveal that the electronic properties of vertically stacked 2D TMDs, e.g. HfS2 could be tune with intercalating , which behaves like pseudo-alkali metals, transferring electrons to the characterized by a shift of the Fermi level towards the empty states and an increase of the current density. The process of evolving in the vertically stacked van Waals that led to the doping is charge transfer from the to the host material. We are exploring of other systems.