Search results for "Band-gap engineering"

showing 3 items of 3 documents

First principles modeling of 3d-metal doped three-layer fluorite-structured TiO2 (4,4) nanotube to be used for photocatalytic hydrogen production

2017

This study has been supported by the EC ERA.Net RUS Plus project No. 237 WATERSPLIT, Russian Basic Research Foundation No. 16-53-76019, and additionally by the IMIS2 Program (Latvia). The authors are also indebted to R. A. Evarestov and O. Lisovski for stimulating discussions as well as to A. Chesnokov for technical assistance.

NanotubeMaterials scienceHydrogenBand gapInorganic chemistrychemistry.chemical_elementLinearized augmented cylindrical waves02 engineering and technology010402 general chemistry01 natural sciencesCondensed Matter::Materials SciencePhotocatalysisInstrumentationDopantDoping:NATURAL SCIENCES::Physics [Research Subject Categories]021001 nanoscience & nanotechnologyCondensed Matter Physics0104 chemical sciencesSurfaces Coatings and FilmschemistryLinear combination of atomic orbitalsLinear combination of atom-centered gaussian-type orbitalsFluorite-structured titania nanotubesPhysical chemistryWater splittingDensity functional theoryBand-gap engineering0210 nano-technologyVacuum
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Band Gap Engineering and Trap Depths of Intrinsic Point Defects in RAlO3 (R = Y, La, Gd, Yb, Lu) Perovskites

2021

The work was supported by the Polish National Science Centre (Project No. 2018/31/B/ST8/00774), by the NATO SPS Project G5647, and by the Ministry of Education and Science of Ukraine (Project DB/Kinetyka no. 0119U002249). L.V. acknowledges support of the National Research Foundation of Ukraine under Grant No. 2020.02/0373 “Crystalline phosphors’ engineering for biomedical applications, energy saving lighting and contactless thermometry”. Researchers from Tartu were supported by the ERDF fundings in Estonia granted to the Centre of Excellence TK141 “Advanced materials and high-technology devices for sustainable energetics, sensorics and nanoelectronics (HiTechDevices)” (Grant No. 2014-2020.4…

Materials scienceCondensed matter physicsContext (language use)Transition metals02 engineering and technology021001 nanoscience & nanotechnologyCrystals01 natural sciencesCrystallographic defectSurfaces Coatings and FilmsElectronic Optical and Magnetic MaterialsTrap (computing)General Energy0103 physical sciences:NATURAL SCIENCES [Research Subject Categories]Electrical conductivityBand-gap engineeringDefectsPerovskitesPhysical and Theoretical Chemistry010306 general physics0210 nano-technologyThe Journal of Physical Chemistry C
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Chemical Engineering of Photoactivity in Heterometallic Titanium–Organic Frameworks by Metal Doping

2018

[EN] We report a new family of titanium-organic frameworks that enlarges the limited number of crystalline, porous materials available for this metal. They are chemically robust and can be prepared as single crystals at multi-gram scale from multiple precursors. Their heterometallic structure enables engineering of their photoactivity by metal doping rather than by linker functionalization. Compared to other methodologies based on the post-synthetic metallation of MOFs, our approach is well-fitted for controlling the positioning of dopants at an atomic level to gain more precise control over the band-gap and electronic properties of the porous solid. Changes in the band-gap are also rationa…

Metal-organic frameworks PhotocatalysisMaterials scienceQuímica organometàl·licachemistry.chemical_element010402 general chemistry01 natural sciencesCatalysisMetalQUIMICA ORGANICATitaniumDopant010405 organic chemistryDopingGeneral MedicineTitaniGeneral Chemistry0104 chemical sciencesMetal dopingChemical engineeringchemistryvisual_artvisual_art.visual_art_mediumPhotocatalysisSurface modificationBand-gap engineeringMetal-organic frameworkPorous mediumTitaniumAngewandte Chemie International Edition
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