First-principles DFT+GW study of oxygen vacancies in rutile TiO2

Abstract

We perform first-principles calculations of the quasiparticle defect states, charge transition levels, and formation energies of oxygen vacancies in rutile titanium dioxide. The calculations are done within the recently developed combined DFT+GW formalism, including the necessary electrostatic corrections for the supercells with charged defects. We find the oxygen vacancy to be a negative U defect, where U is the defect electron addition energy. For the values of Fermi level below 2.8 eV (relative to the valence band maximum) we find the +2 charge state of the vacancy to be the most stable, while above 2.8 eV we find that the neutral charge state is the most stable.

References in corpus (8)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• BerkeleyGW: A Massively Parallel Computer Package for the Calculation of the Quasiparticle and Optical Properties of Materials and Nanostructures
• Self-Energy and Excitonic Effects in the Electronic and Optical Properties of TiO2 Crystalline Phases
• Defect Formation Energies without the Band-Gap Problem: Combining DFT and GW for the Silicon Self-Interstitial
• Coulomb-hole summations and energies for GW calculations with limited number of empty orbitals: a modified static remainder approach
• Dual behavior of excess electrons in rutile TiO2
• Quasiparticle Corrections to the Electronic Properties of Anion Vacancies at GaAs(110) and InP(110)
• Quasiparticle Excitations and Charge Transition Levels of Oxygen Vacancies in Hafnia

Cited by in corpus (21)

• Defect calculations in semiconductors through a dielectric-dependent hybrid DFT functional: the case of oxygen vacancies in metal oxides
• CoFFEE: Corrections For Formation Energy and Eigenvalues for charged defect simulations
• Substrate screening effects on the quasiparticle band gap and defect charge transition levels in MoS${}_2$
• First-principles Engineering of Charged Defects for Two-dimensional Quantum Technologies
• Reproducibility in $G_0{W}_0$ Calculations for Solids
• Fundamental Principles for Calculating Charged Defect Ionization Energies in Ultrathin Two-Dimensional Materials
• Oxygen vacancy induced electronic structure modification of KTaO${}_3$
• Electronic and optical properties of doped TiO2 by many-body perturbation theory
• Many-Body electronic structure calculations of Eu doped ZnO
• Insights and challenges of applying the $GW$ method to transition metal oxides
• Insulating titanium oxynitride for visible light photocatalysis
• First-principles DFT + GW study of the Te antisite in CdTe
• The color center singlet state of oxygen vacancies in TiO${}_2$
• Native Point Defects in Mono-- and Bi--layer Phosphorene
• Optoelectronic properties of zinc oxide: A first-principles investigation using the Tran-Blaha modified Becke-Johnson potentia
• The electronic structures of TiO2/Ti4O7, Ta2O5/TaO2 interfaces and the interfacial effects of dopants
• Hydrogen plasma favored modification of anatase TiO${}_2$ (001) surface with desirable water splitting performance
• The role of single oxygen or metal induced defect and correlated multiple defects in the formation of conducting filaments
• Reformulation of DFT+U as a pseudo-hybrid Hubbard density functional
• General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides
• Machine learning, phase stability, and disorder with the Automatic Flow Framework for Materials Discovery