A First-Principles Study of ТIХ2 (X = S, Se, and Те) Compounds Optical Properties under the Effect of Externally Applied Electric Field and Strain

Аннотация

Optical properties of titanium dichalcogenide compounds, ТIХ2 (X = S, Se, and Те) have been calculated by first-principles calculations using density functional theory as implemented in SIESTA code. The unit cell of each of these compounds was optimized and the calculations were performed to obtain the optical properties. Flirther, external electric field (along Z direction) and biaxial strain (along X and У directions) was employed to study their effect on these properties.