Electronic structure of defective transition-metal dichalcogenides: theoretical investigations

We have investigated the electronic structure changes of transition-metal dichalcogenides (TMCs), when various structural defects are present [1]. Healing of the defects by formation of sandwich materials will be also discussed [2]. Moreover, adsorption of small molecules on the defect sites were investigeted and the resulting the band structures will be presented [3].
Defects have very strong influence on the electronic properties of TMC materials, especially on their electronic transport, which could be strongly suppressed in the presence of large defect concentration. Defects can be healed by donation of, e.g. chalcogen atoms, from other TMC layers in a sandwich materials. Moreover, in experiments, the defect sites are not free and different molecules could be adsorbed, depending on the conditions in which the defects are formed.