Novel 2D Materials

2D materials are regarded as important ingredients for future technology and are under consideration for various applications, focused on electronics, optoelectronics, photovoltaics, energy storage, sensors, biological engineering, medicine and hard materials. Our primary goals are focused on discovering novel 2D materials, as well as studying how defects affect the electronic structure and optical properties (e.g., characterized by excitons) of known 2D materials.

These studies are very important in regard to defect-assisted improved gas sensing, chemical functionalization, switching of magnetization, tuning photocatalytic water splitting rate, etc. The computational protocol used by us typically involves electronic structure calculations based on density functional theory and, where needed, determination of bias-dependent conductivity via the non-equilibrium Green’s function approach. Examples of our studies include the prediction of quantum transport properties for various sensing applications, the discovery of novel 2D materials or the demonstration that a defected graphene can manipulate the spin state of a magnetic molecule via the application of strain. A substantial part of our work is focused on theoretical investigations of photocatalysis, as 2D semiconductor materials display superior properties for applications as efficient photocatalysts in the solar-to-chemical energy conversion.

Name of Biplab’s project

Name of Igor’s and Olle’s project: Predicting new 2D materials

Name of Moyses’ project

Name of Rajeev’s project

Name of Ralph’s project