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Therefore, the indirect band gap should be avoided.
And the band gap should be narrow enough to absorb a broad solar spectrum from near infrared to visible light.
And of course, the band gap should be also topologically nontrivial in order to preserve the degenerate zero-dimensional states.
(ii) The energy band gap should be more than 3.00 eV, so that it reduces the recombination losses at the photocatalyst surface. .
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However, in practice, for effective H2O splitting, the band-gap should be larger than 2.0 eV.
Gaps should be minimal.
To further widen the useable wavelength range and improve the efficiency of ZnO-based photodevices, a narrow band gap material should be alloyed or composited with ZnO.
In order to have a better description of the band gap, corrections should be added to the current DFT approximations [31, 32].
Normally, AlN material has an energy band gap of 6.2 eV, and the band gap should increase when the size of nanostructure decreased [24].
What energy or PI band, or bands, should be used?
The design principle for tuning the band edges should be applicable to other tantalate and niobate semiconductors with wide band gaps.
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