Enhancement of optical properties of two-dimensional Bi2Te2Se by biaxial strain based on first-principles

Abstract

The study of two-dimensional flexible materials in mechanic and optics has gained significant attention. By applying strain to modify the internal structure of materials, researchers can investigate the resulting mechanical and optical changes, offering exciting opportunities for further exploration in this field. The electronic structure, mechanical properties, and optical properties of the two-dimensional trigonal system Bi2Te2Se under biaxial strain regulation were investigated by using the first-principles plane pseudopotential plane wave method based on density generalized function theory. The analysis reveals that the energy bandwidth of Bi2Te2Se decreases with increasing strain until the band gap reaches 0 at 9% strain, causing the system to shift from a semiconductor to a conductor. The electronic density of states is primarily determined by the 6p orbitals of Bi and 5p orbitals of Te. With regards to its mechanical properties, Bi2Te2Se satisfies the mechanical stability criterion under different strains. As the strain increases from 0% to 6%, the material becomes increasingly brittle, with its interior transitioning from metallic to covalent bonds. However, the material toughness begins to improve from 6% to 9%, with the interior transitioning from covalent to metallic bonding. The performance improvement of Bi2Te2Se varies depending on the two electric field polarization vectors along [1 0 0] and [0 0 1] directions under strain. The material shows distinct application prospects in terms of absorption coefficient, reflectivity, refractive index, and lossiness under two directions. This paper provides a theoretical reference for the future mechanical and optical applications of Bi2Te2Se.