Prediction of elastic properties of TiSe2 nanosheet under external electric using density functional theory

In this present investigation, density functional theory is used to study the elastic properties of titaniumdiselenide (TiSe2) located in the uniform external electrical field. At the first step, the unit cell of the TiSe2 is optimizedusing the SIESTA software to obtain the equilibrated dimensions of the unit cell, bond length and bond angle. Then,using the concept of strain energy against the uniaxial and biaxial strain in the harmonic region, Young s and bulkmodulus of the TiSe2 nanosheet in the external electrical field are computed. For this objective, density functionaltheory calculations are employed based on the generalized gradient approximation (GGA) with the Perdew−Burke−Ernzerhof (PBE) flavor. It is found that the both Young s modulus and bulk modulus of the TiSe 2 nanosheetincrease by increasing the applied external electric field.

Keywords:

Density functional theory , Titanium diselenide , Young s modulus , Bulk modulus