Effects of the Hubbard U correction on the electronic and magnetic properties of the tetragonal V<sub>2</sub>P<sub>2</sub> sheet

Abdullahi, Yusuf Zuntu; Ahmad, Sohail; İbrahim, Abdullahi Abdu

doi:10.1039/d1ra07558f

Cited by 4 publications

(1 citation statement)

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“…The hybrid functional which is formed by adding a Hartree-Fock exchange term in the semilocal functional corrects the self-interaction errors and produces a bandgap close to the experimental value 32 . The Hubbard correction on which DFT+U (U is Coulomb interaction potential) scheme is built, can also resolve these shortcomings 33 . These advantages come with a significant computational expense.…”

Section: Introductionmentioning

confidence: 99%

A Comprehensive Study of Defects in Gallium Oxide by Density Functional Theory

Jewel

Hasan

Iftikhar³

2022

Preprint

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Ultrawide bandgap gallium oxide (Ga2O3) is a promising material for power semiconductor devices and deep ultraviolet (UV) solar-blind photodetectors. Understanding the properties of point defects in Ga2O3 is necessary to realize better-performing devices. A comprehensive study based on density functional theory (DFT), using the generalized gradient approximation (GGA): Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional, of point defects in corundum (α), monoclinic (β), and orthorhombic (ε) phases of Ga2O3 is presented. The point defects include vacancies, interstitials, antisites, and extrinsic impurities in various phases of Ga2O3. Defect formation energies, charge transition energy levels, and defect concentrations variation with temperature are listed and presented under both gallium-rich (Ga-rich) and oxygen-rich (O-rich) growth conditions. The formation energy diagrams predict that the Ga2O3 phases favor the formation of Ga and O vacancies and the incorporation of extrinsic impurities. The calculations also show that the charge transition levels are deep inside the bandgap regardless of the Ga2O3 phase and growth environment. The impacts of temperature on the intrinsic point defects are analyzed by probing the vibrational modes of β-Ga2O3 thin films grown in a metal-organic chemical vapor deposition (MOCVD) system at 700 oC temperature and annealed at 1100 oC in an O-rich environment.

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Section: Introductionmentioning

confidence: 99%