Abstract
Current study contains the results of the structural, electronic, and optical properties of the Ti doped MoS2. We perform this research using the density functional theory where we employ PBE-GGA approximation in the Wien2k code. We substitute Mo atoms with Ti atoms and calculated structural, electronic, and optical properties. The results of PDOS and TDOS indicate that Ti 3d-states help in tuning the electronic properties. Optical absorption is blue shifted upon adding Ti contents to the host MoS2. An increase in refractive index and dielectric constant is observed. However, absorption and conductivity is improved for the 5.55% Ti concentration which points that Ti:MoS2 material may be used for fabrication of the optoelectronic, photonic, and photodetector and photovoltaic devices.