Energy band gapReaction kineticsFlexible LIBsdensity functional theory (DFT) analysisIn this paper, novel arrays of rutile SnO2 nanorods (r-SnO2-NRs) are successfully grown vertically on the arrays of the rutile TiO2 nanorods (r-TiO2-NRs) and directly supported on the carbon cloth (CC) to ...
The DOS and PDOS of (a) the perfect rutile TiO2 and (b) TiO2 with VO in simulation of vacuum-annealed TiO2. In our calculations, the intrinsic band gap of rutile TiO2 is 1.7 eV, in agreement with reported values37,38. (c) Gas-hydrogenated TiO2 with H staying at VO which ...
interstitial hydrogen (Hi) forms a single dative bond to oxygen and is located in the opencchannel of the crystal7,8. While there is a general consensus about the microscopic structure of Hiin rutile TiO2, its electrical activity is
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TiO2 has three main crystal phases: anatase, rutile and brookite. Due to the difficulties in producing pure brookite TiO2 phase [60,61], the anatase and rutile phases have been mostly studied. Even rutile TiO2 has a narrower band gap comparing with that of anatase (3.0 eV for rutile and ...
In this model pseudohydrogen atoms are used to passivate the surface dangling bonds, which remove the localized in-cap surface states in the TiO2 QDs. As the size of the QD decreases, the band gap evolves as E-g(dot) = E-g(bulk) + 73.70/d(1.93), where E-g(dot) and d are the...
(GGA).The calculated structural parameters obtained by minimizing the total energy show consistent agreement with the previous work.With band gap correction,the optical linear response functions of rutile TiO2 as a function of photon energy were derived including the complex dielectric function,refractive...
Defects in the surface region of a reducible oxide, as TiO2, have a profound effect on applications, while their nature is very much influenced by the possibility of small polaron formation. Here, we probe rutile (110) and anatase (101) single crystals via high-resolution ultraviolet photoelectr...
Consequently, this work predicts that rutile TiO2 is an indirect band gap material, as all other gaps from our calculations are larger than 2.95 eV. We found a slightly larger, direct band gap of 3.05 eV, at the {\\Gamma} point, in excellent agreement with experiment. Our calculations ...
TiO2is a wide band gap semiconductor, one of the most extensively used transition metal oxide materials due to its various applications in, for example, light-emitting diodes1, photocatalysts2, solar cell conversion devices3, high-kgate insulators4, and waveguides5. These various applications are ...