Investigation of Photoelectric properties, substrate effects and structural identification of layered Rutile Titanium Oxide with ꭓ3 of 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 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 ꭓ3 of borophene in a nanocomposite with high interfacial coupling to study the photoelectric characteristics, substrate effects, and structural identification of Rutile TiO. An adequate DFT approach for bulk TiO 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 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.

Two-dimensional bismuth oxyselenide quantum dots as nanosensors for selective metal ion detection over a wide dynamic range: sensing mechanism and selectivity

“…S7 †. The adsorption energies of Fecl 3 and AgCl were calculated using the following equation: 64,65 E ads = E (Bi 2 O 2 Se+ionsalt) − E (Bi 2 O 2 Se) − E (ionsalt) The adsorption energy for FeCl 3 and AgCl is −3.55 eV and −2.00 eV, respectively. The higher adsorption energy of Fe 3+ as compared to Ag + implies a stronger binding of Fe 3+ to Bi 2 O 2 Se.…”

Radiation Tolerance of Organohalide-Based Perovskite Solar Cells under 6 MeV Electron Beam Irradiation

“…DFT is an important and useful computational tool to study the fundamental properties of a material, such as bandgap, dielectric constant, and the effects of absence/antisite or doping on the electronic configuration of materials. − DFT is a reliable tool to obtain a deep insight into the delayed spectral shift by the absence/antisite location of Pb ions and the effects of irradiation on PSCs, with a particular focus on the presence of Pb vacancies on the PbI surface, as depicted in Figure a. In a 3 × 3 × 4 supercell, we analyzed the electronic structure with/without a Pb vacancy (Figures b and S4a).…”

Arsenate Anion–π Interactions on Amine-Modified Polydivinylbenzene in Aqueous Systems: Experimental and Theoretical Investigation

“…DFT is versatile, inexpensive, and widely used in materials science, chemistry, physics, and biology. DFT elucidates the properties of molecules, such as their structure, energetics, and reactivity, allowing the understanding and prediction of chemical reactions. − , Among arsenate ions, mainly HAsO 4 2– and H 2 AsO 4 – are considered for adsorption. This is due to the fact that among multiple oxidation states of As (+3 and +5–most commonly found), As­(V) is more highly stable in water than As­(III).…”