Intrinsic electronic defect states of anatase using density functional theory

• Published in: Computational materials science Vol. 184; p. 109925
• Main Authors: Raghav, Abhishek, Tri Hanindriyo, Adie, Utimula, Keishu, Abbasnejad, Mohaddeseh, Maezono, Ryo, Panda, Emila
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.11.2020
• Subjects: Density functional theory; Effective mass; Electronic structure; Formation energy; Native defects; Quantum ESPRESSO; Formation energy; Density functional theory; Electronic structure; Native defects; Effective mass; Quantum ESPRESSO
• ISSN: 0927-0256; 1879-0801
• DOI: 10.1016/j.commatsci.2020.109925

[Display omitted] •Electronic structure of intrinsic defects in anatase is computed using DFT + U.•Vacancy and interstitial of both oxygen and titanium are considered.•VTi and Tii are found to be most stable under oxygen-poor equilibrium condition.•Most stable charged states for VTi, Vo, Tii are −4, +2 and +4 respectively.•Oxygen deficient anatase was predicted to be n-type and oxygen rich to be p-type. In this work an overall electronic structure including the position and formation energies of various intrinsic defects are computed for anatase using Density Functional Theory aided by Hubbard correction (DFT + U). The intrinsic point defects considered here are, oxygen vacancy (VO), oxygen interstitial (Oi), titanium vacancy (VTi) and titanium interstitial (Tii). Out of all the intrinsic defects considered here, VTi and Tii are found to be most stable under equilibrium condition. Whereas, conduction band in anatase is consisted of mainly Ti 3d with a minor component of O 2p states, valence band is found to be mainly composed of O 2p with a minor contribution from Ti 3d states. VO and Tii are found to form localized states in the band gap. Moreover, anisotropy in the effective mass is seen. Finally, an alignment of band diagrams for all the intrinsic defect states is performed using vacuum potential from slab-supercell calculation as reference. This first principle study would help in the understanding of defect-induced insulating to conducting transition in anatase, which would have significant impact in the photocatalytic and optoelectronic area.