FIRST-PRINCIPLE STUDY OF THE BUCKLING COMPRESSIVE STRAIN INDUCED ON OPTOELECTRONIC ASPECTS OF TWO-DIMENSIONAL B2C NANOSTRUCTURE

Abstract

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 [Formula: see text] have been investigated. The results show that the energy band gap of B2C in free state declines moderately from 1.4[Formula: see text]eV to 0.9[Formula: see text]eV when the buckling variation under the compressive strains goes up to [Formula: see text]. The reduction under buckling strain up to [Formula: see text], remains at X-[Formula: see text] points. While for [Formula: see text], it is shifted to M-[Formula: see text] 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 5[Formula: see text]eV and have sudden fluctuations and displacements in optical peaks. Also, the optical properties in these conditions are consistent with the electronic properties.