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Optical properties and quasiparticle energies in the two-layered hydrogenated gallium nitrate nanosheet: A DFT study

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Abstract In this work, the electronic structure and optical properties of two-layered hydrogenated GaN were investigated. The results were obtained via first principle calculations based on density functional theory (DFT)… Click to show full abstract

Abstract In this work, the electronic structure and optical properties of two-layered hydrogenated GaN were investigated. The results were obtained via first principle calculations based on density functional theory (DFT) using GW approximation and two particle Bethe–Salpeter equation along with electron-hole effect. The results show that direct band gap of the sample change from 1.67 eV to, 4.1 eV considering electron-electron effects. Based on our findings, the first peak obtained from the imaginary part of the dielectric function for the direction parallel to the nanosheet plane observed in 3 eV, the energy corresponding to the first bound exciton state was obtained as 1.1 eV. The first absorption peak was observed in two parallel and perpendicular directions to the plane being invisible region.

Keywords: layered hydrogenated; two layered; optical properties; quasiparticle energies; dft; properties quasiparticle

Journal Title: Computational and Theoretical Chemistry
Year Published: 2019

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