Strong band gap narrowing in quasi-binary (GaSb)1−x(InAs)x crystals grown from melt

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Anatase TiO 2 supercells were studied by first-principles, in which one was undoped and another three were high N -doping. Partial densities of states, band structure, population and absorption spectrum were calculated. The calculated results indicated that in the condition of TiO 2-x N x (x = 0.0625, 0.125, 0.25), the higher the doping concentration is, the shorter will be the lattice parameters parallel to the direction of c-axis. The strength of covalent bond significantly varied. The formation energy increases at first, and then decreases. The doping models become less stable as N -doping concentration increases. Meanwhile, the narrower the band gap is, the more significant will be the redshift, which is in agreement with the experimental results.


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Norlıda Kamarulzaman ◽  
Nor Fadılah Chayed ◽  
Kelımah Elong ◽  
Ri Hanum Yahaya Subban

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