Transition metals dopant clusters in MoS 2 : a first principle study

Using first-principles calculation, we carried out a systematic study on the effect of transition metal (TM: Ti, V, Cr, Mn, Fe, Co, Ni) dopant lattice separation and clustering on MoS₂ monolayer as potential spintronics, catalytic and optoelectronics material. The electronic and magnetic properties changed both as a function of the TM ion dopant and lattice separation. The calculated binding energies indicate that it is possible to introduce TM ions into the lattice of MoS₂. The calculated clustering energies shows that TM ions exhibit dispersive distribution void of cluster formation in MoS₂ lattice. Generally, there is a reduction in the electronic band of doped MoS₂ compounds with a consistent red shift in the absorption spectra. The calculated redox potentials of H₂O splitting lie properly astride the valence and conduction bands for Cr doped MoS₂, indicating that this material is a potential photocatalyst. Increasing the atomic separation of the co-doped compounds strongly favors the anti-ferromagnetic configuration with increase in the overall magnetic moment. This theoretical investigation provides further insight into the application of TMDCs as ultra-thin spintronics materials.