High-throughput study of the structural, electronic, and optical properties of short-period (BeSe)m/(ZnSe)n superlattices based on DFT calculations

Herein, the structural, electronic, and optical properties of (BeSe)m/(ZnSe)n (m-n: 1-1, 2-2 and 3-1) superlattices (SLs) are explored by density functional theory (DFT) based on the full potential linearized augmented plane wave method (FP-LAPW) as implemented in the Wien2K package. We have adopted the generalized gradient approximation (GGA) in the scheme of Perdew-Burke-Ernzerhof (PBE), and the Tran and Blaha's modified Beckee Johnson (TB-mBJ). The stability of (BeSe)m/(ZnSe)n SLs were verified by the formation and cohesive energies. The band structure and density of states analysis predicted the semiconductor nature of the mentioned SLs. Moreover, the potential optical properties such as real and imaginary parts of the dielectric function, reflectivity, extinction coefficient, and optical conductivity were calculated up to 13eV, and for refractive index, and absorption coefficient were calculated in the range 100–1000 nm of photon wavelength. The optical parameters exhibit that the (BeSe)m/(ZnSe)n SLs are active in ultraviolet region. The obtained results suggest the (BeSe)m/(ZnSe)n SLs as a promising candidate for optoelectronic devices. • The (BeSe)m/(ZnSe)n superlattices (SLs) have been investigated. • The (BeSe)m/(ZnSe)n SLs are a direct semiconductor materials. • The potential optical properties are calculated up to 13eV. • The (BeSe)m/(ZnSe)n SLs are active in ultraviolet region. • The studied SLs are identified as promising materials for optoelectronic devices.