Ab-Initio investigations of electronic and optical properties of Sn-hBN hetero-structure

Abstract

In this manuscript, we have investigated the electronic and optical properties of Stanene and hexagonal Boron Nitride (Sn/h-BN) heterostructure using the Projected Augmented Wave (PAW) method within the framework of density functional theory (DFT). van der Waals forces are also considered to counter the inter-layer interactions between Sn and h-BN. The significant band gap opening has been observed in Sn/h-BN heterostructure compared to pristine Stanene (Sn). However, the band gap is much lesser than the Boron Nitride (h-BN). In order to use the proposed structure in futuristic opto-electronic devices, we have investigated the various optical parameters such as absorption coefficient, refractive index, extinction coefficient, reflectivity and dielectric constant of Sn/h-BN heterostructure along with monolayer Stanene and hexagonal Boron Nitride. As a significant finding of the results, a strong redshift has been observed in the absorption coefficient, extinction coefficient and reflectivity, also a strong absorption peak appears in ultra-violet region. The excellent optical properties of heterostructure make it viable for potential optical applications.