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Chemical Vapor Deposition Synthesis and Optical Properties of Nb2O5 thin films with Hybrid Functional Theoretical Insight into Band Structure and Band Gaps

Sathasivam, S; Williamson, BAD; Al Thabaiti, SA; Obaid, AY; Basahel, SN; Mokhtar, M; Scanlon, DO; ... Parkin, IP; + view all (2017) Chemical Vapor Deposition Synthesis and Optical Properties of Nb2O5 thin films with Hybrid Functional Theoretical Insight into Band Structure and Band Gaps. ACS Applied Materials & Interfaces , 9 (21) pp. 18031-18038. 10.1021/acsami.7b00907. Green open access

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Abstract

Nb2O5 is an important material able to exist in many polymorphs with unique optical properties and morphologies that are dependent on the synthetic route. Here we report a novel ambient-pressure chemical vapor deposition route to Nb2O5 via aerosol-assisted chemical vapor deposition. The amorphous as-deposited films were annealed in air to obtain the the three most stable crystal structures: orthorhombic, tetragonal, and monoclinic. The films were thoroughly characterized for their material properties, and an in-depth study into the optical properties was carried out using state-of-the-art hybrid functional theory that allowed more insight into the optical properties of the materials.

Type: Article
Title: Chemical Vapor Deposition Synthesis and Optical Properties of Nb2O5 thin films with Hybrid Functional Theoretical Insight into Band Structure and Band Gaps
Open access status: An open access version is available from UCL Discovery
DOI: 10.1021/acsami.7b00907
Publisher version: http://dx.doi.org/10.1021/acsami.7b00907
Language: English
Additional information: This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions.
Keywords: Band gap; CVD; density functional theory; niobium oxide; polymorphs
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
URI: https://discovery.ucl.ac.uk/id/eprint/1558733
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