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

Abstract

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.