Investigation of Photoelectric Properties, Substrate Effects and Structural Identification of Layered Rutile Titanium Oxide with χ3of Borophene using Density Functional Theory

Abstract

Titanium Dioxide is an attractive material used for photovoltaic and photocatalytic purposes. Borophene is a newly produced metallic sheet that resembles graphene in many ways and is expected to complement graphene as a high density of states, optically transparent two-dimensional (2D) conductor. This study looked at the photoelectric potential of a borophene/TiO bilayer by analyzing the interface's atomic-level interactions and electronic properties using density functional theory (DFT). Rutile TiO2 (001) was combined with χ3 of borophene in a nanocomposite with high interfacial coupling to study the photoelectric characteristics, substrate effects, and structural identification of Rutile TiO2. An adequate DFT approach for bulk TiO2 and Borophene, verifying the Perdew-Burke-Ernzerhof method's accuracy, was first established. Low interplanar distances and high adhesion energies were found in the optimized structures, indicating good interfacial interaction. With a band gap of ~0.369 eV, the electronic band structure and density of states (DOS) revealed its Potential superconducting nature. The absorption coefficient, reflectivity, refractive index, dielectric function, optical conductivity, and electron energy loss function are among the other optical properties that have been identified. It is possible to modify the work function for both of the materials in the study, enabling their prospective usage as Superconductors and gas sensor devices.