Impact of Vacancies in Monolayer $1\mathrm{T}-\text{TiTe}_{2}$ for Optoelectronic and Spintronic Applications: A First-Principles Study

Transition metal dichalcogenides (TMD) monolayers have acquired enormous attraction in the field of nanophotonic & nanophotonic applications due to their distinctive physical properties. When vacancies are introduced in TMD monolayers, the resulting compounds display intriguing variations in opto-electronic and spintronic properties. In this work, the vacancy induced electronic, magnetic and optical properties of
$1\mathrm{T}\text{-TiTe}_{2}$
monolayers have been investigated. Geometrical structures, spin polarized band structures, magnetism, contribution from differ-ent orbitals, Bader charge analysis, dynamic stability, dielectric functions, and absorption coefficients of defective
$1\mathrm{T}\text{-TiTe}_{2}$
have been evaluated using density-functional theory (DFT) calculations. This investigation disclosed that metallic to semiconducting phase transition occurred due to vacancy. Total magnetization increased notably with introducing vacancy in
$1\mathrm{T}\text{-TiTe}_{2}$
. Defective
$1\mathrm{T}\text{-TiTe}_{2}$
retained their dynamic stability. Moreover, the high optical absorption produced from vacancy induced
$1\mathrm{T}\text{-TiTe}_{2}$
can be modulated in optoelectronic devices. The outcomes of this work illuminate the electronic, magnetic and optical features of defective
$1\mathrm{T}\text{-TiTe}_{2}$
that can be favorable to design future optoelectronic and spintronic devices.