Effect of Ti incorporation on the electronic structure and optical properties of MoS2 (a first principle study)

Abstract The novelty of the Molybdenum disulfide (MoS 2 ) emerges owing to its opportunity to replace graphene and Si technology. In order to explore the great potential of the MoS 2 in current technology, its doping with the titanium (Ti) is performed using the first principle calculations. The exchange and correlation effects are approximated using the Perdew–Burke–Ernzerhof, generalized gradient approximation (PBE-GGA) as employed in the Wien2k code. The Ti atoms substitute the Mo atoms and different concentrations (3.7%, 5.55%, 12.5%) are computationally realized in the current study. A review of the partial density of states (PDOS) and total density of states (TDOS) suggest a remarkable contribution of Ti 3 d -states while these dopant states appreciably participate in tuning the electronic properties of Ti doped MoS 2 (Ti:MoS 2 ). A blueshift in the absorption spectrum is noticed along with increase in Ti concentrations which leads to its potential uses in the high energy visible optoelectronic applications. Moreover, an increase in dielectric constant and refractive index is observed which further extends the uses of the proposed material (Ti:MoS 2 ) in the fields of photonic, photodetectors, optics, and photosensing applications.