First-Principle Study Of The Buckling Compressive Strain Induced On Optoelectronic Aspects Of Two-Dimensional B2c Nanostructure

In this paper, by using the computational codes, based on density functional theory, the stability and structural properties of a new two-dimensional nanostructure called B2C as an indirect band gap semiconductor are theoretically investigated. Buckling variation effects on the electronic and optical aspects of B2C monolayer under vertical compressive strain conditions up to η=12 have been investigated. The results show that the energy band gap of B2C in free state declines moderately from 1.4eV to 0.9eV when the buckling variation under the compressive strains goes up to η=12. The reduction under buckling strain up to η=8, remains at X-Γ points. While for η=12, it is shifted to M-Γ points. Behavior variations that are detected in the optical aspects, except for the range of the visible light spectrum, which have minor and regular changes, are sensitive to vertical compressive strain at energies higher than 5eV and have sudden fluctuations and displacements in optical peaks. Also, the optical properties in these conditions are consistent with the electronic properties.