Acta Optica Sinica, Volume. 37, Issue 5, 516002(2017)
First-Principles Study of Electronic Structure and Optical Property of AlN1-xPx Alloys
Based on the plane-wave ultra-soft pseudo-potential in the first-principles of density functional theory and by using the generalized gradient approximation and the Heyd-Scuseria-Ernzerhof 03 (HSE03) method to correct the energy bands and density of states, the crystal structure, the electronic structure and the optical property of AlN1-xPx (x=0, 0.25, 0.50, 0.75, 1) alloys are studied. The results show that the lattice constant of AlN1-xPx alloys increases linearly as the P component increases. AlN1-xPx (x=0, 0.25, 0.75, 1) alloys are of the cubic system, while AlN0.50P0.50 alloy belongs to the tetragonal system. The band gap of AlN1-xPx alloys firstly decreases and then increases as the P component increases. AlN and AlP alloys are the indirect band gap semiconductors, while AlN1-xPx (x=0.25, 0.50, 0.75) alloys belong to the direct band gap semiconductors. The presence of P destroys the original eigenvalues and the degenerate states of AlN, and changes the electronic band structures. As the P component increases, the optical characteristic curves of AlN1-xPx move towards the low energy region, and the subsidiary strong peaks of the imaginary parts of dielectric functions gradually fade away. AlN1-xPx alloys can absorb the ultraviolet light strongly and the presence of P can broaden the absorption region of visible light.
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Hou Jiahui, He Dafang, Chen Jingjing, Li Chunmei, Cheng Nanpu. First-Principles Study of Electronic Structure and Optical Property of AlN1-xPx Alloys[J]. Acta Optica Sinica, 2017, 37(5): 516002
Category: Materials
Received: Nov. 17, 2016
Accepted: --
Published Online: May. 5, 2017
The Author Email: Jiahui Hou (18375612460@163.com)