Unusual Changes in Electronic Band-Edge Energies of the Nanostructured Transparent n-Type Semiconductor Zr-Doped Anatase TiO 2 (Ti1–xZrxO2; x < 0.3)

Mieritz, Daniel G.; Renaud, Adèle; Seo, Dong-Kyun

doi:10.1021/acs.inorgchem.6b00712

Title: Unusual Changes in Electronic Band-Edge Energies of the Nanostructured Transparent n-Type Semiconductor Zr-Doped Anatase TiO ₂ (Ti_1–xZr_xO₂; x < 0.3)

Journal Article · Wed Jun 22 00:00:00 EDT 2016 · Inorganic Chemistry

DOI:https://doi.org/10.1021/acs.inorgchem.6b00712· OSTI ID:1369666

Mieritz, Daniel G. ^[1]; Renaud, Adèle ^[1]; Seo, Dong-Kyun ^[1]

Arizona State Univ., Tempe, AZ (United States)

By the establishment of highly controllable synthetic routes, electronic band-edge energies of the n-type transparent semiconductor Zr-doped anatase TiO₂ have been researched holistically for the first time up to 30 atom % Zr, employing powder X-ray diffraction, scanning electron microscopy, transmission electron microscopy, nitrogen gas sorption measurements, UV/vis spectroscopies, and Mott–Schottky measurements. The materials were produced through a sol–gel synthetic procedure that ensures good compositional homogeneity of the materials, while introducing nanoporosity in the structure, by achieving a mild calcination condition. Vegard’s law was discovered among the homogeneous samples, and correlations were established between the chemical compositions and optical and electronic properties of the materials. Up to 20% Zr doping, the optical energy gap increases to 3.29 eV (vs 3.19 eV for TiO₂), and the absolute conduction band-edge energy increases to -3.90 eV (vs -4.14 eV). Furthermore, the energy changes of the conduction band edge are more drastic than what is expected from the average electronegativities of the compounds, which may be due to the unnatural coordination environment around Zr in the anatase phase.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Bio-Inspired Solar Fuel Production (BISfuel)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); Army Research Office (ARO)

Grant/Contract Number:: SC0001016

OSTI ID:: 1369666

Journal Information:: Inorganic Chemistry, Vol. 55, Issue 13; Related Information: BISfuel partners with Arizona State University.; ISSN 0020-1669

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 15 works

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Title: Unusual Changes in Electronic Band-Edge Energies of the Nanostructured Transparent n-Type Semiconductor Zr-Doped Anatase TiO 2 (Ti1–xZrxO2; x < 0.3)

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Title: Unusual Changes in Electronic Band-Edge Energies of the Nanostructured Transparent n-Type Semiconductor Zr-Doped Anatase TiO ₂ (Ti_1–xZr_xO₂; x < 0.3)