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First-principles study of band gap engineering of ZnO by alloying with LiGaO2 for ultraviolet applications
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10.1063/1.4818582
/content/aip/journal/jap/114/6/10.1063/1.4818582
http://aip.metastore.ingenta.com/content/aip/journal/jap/114/6/10.1063/1.4818582
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

(a) Formation enthalpy of all symmetric Zn (LiGa) O alloy configurations in phase supercell (blue ), B4 phase supercell (black empty pentagram) and B4 phase supercell (red circle). (b)Equilibrium lattice parameters , and c in the W base. Experimental data in literature are plot for comparison.

Image of FIG. 2.
FIG. 2.

Supercell of Zn (LiGa) O in the O and W structures for (LiGa) compositions , 0.50, and 0.75. Also shown are the space groups of each structure.

Image of FIG. 3.
FIG. 3.

DOS of the most stable configurations in Zn (LiGa) O at (a) = 0, (b)  = 0.25, (c)  = 0.5, (d)  = 0.75, and (e)  = 1.0 obtained using HSE functional. The Fermi level is at zero energy.

Image of FIG. 4.
FIG. 4.

Band structures of the most stable configurations in Zn (LiGa) O at (a)  = 0, (b)  = 0.25, (c)  = 0.5, (d)  = 0.75, and (e)  = 1.0 obtained using HSE functional. The Fermi level is at zero energy.

Image of FIG. 5.
FIG. 5.

Gap width of the most favourable configurations for Zn (LiGa) O in the W and O structures calculated with the HSE functionals. The blue triangles are the experimental values given in Refs. .

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/content/aip/journal/jap/114/6/10.1063/1.4818582
2013-08-14
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: First-principles study of band gap engineering of ZnO by alloying with LiGaO2 for ultraviolet applications
http://aip.metastore.ingenta.com/content/aip/journal/jap/114/6/10.1063/1.4818582
10.1063/1.4818582
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