Intrinsic electronic defect states of anatase using density functional theory

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dc.contributor.author Raghav, Abhishek
dc.contributor.author Tri Hanindriyo, Adie
dc.contributor.author Utimula, Keishu
dc.contributor.author Abbasnejad, Mohaddeseh
dc.contributor.author Maezono, Ryo
dc.contributor.author Panda, Emila
dc.date.accessioned 2020-07-31T11:31:04Z
dc.date.available 2020-07-31T11:31:04Z
dc.date.issued 2020-11
dc.identifier.citation Raghav, Abhishek; Tri Hanindriyo, Adie; Utimula, Keishu; Abbasnejad, Mohaddeseh; Maezono, Ryo and Panda, Emila, "Intrinsic electronic defect states of anatase using density functional theory", Computational Materials Science, DOI: 10.1016/j.commatsci.2020.109925, vol. 184, Nov. 2020. en_US
dc.identifier.issn 0927-0256
dc.identifier.uri https://doi.org/10.1016/j.commatsci.2020.109925
dc.identifier.uri https://repository.iitgn.ac.in/handle/123456789/5582
dc.description.abstract 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.
dc.description.statementofresponsibility by Abhishek Raghav, AdieTri Hanindriyo, Keishu Utimula, Mohaddeseh Abbasnejad, Ryo Maezono and Emila Panda
dc.language.iso en_US en_US
dc.publisher Elsevier en_US
dc.subject Electronic structure en_US
dc.subject Density functional theory en_US
dc.subject Quantum ESPRESSO en_US
dc.subject Native defects en_US
dc.subject Effective mass en_US
dc.subject Formation energy en_US
dc.title Intrinsic electronic defect states of anatase using density functional theory en_US
dc.type Article en_US
dc.relation.journal Computational Materials Science


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