First-Principles Study on Electronic Structure and Optical Properties of (La, Y)-Doped AlN

Abstract

Abstract: The geometry of pure AlN, (La, Y) single-doped and La-Y co-doped AlN superlattices was optimized by the plane wave ultrasoft pseudopotential method based on density functional theory. The band structure, density of states and optical properties of the system before and after rare earth elements (La, Y) doping were calculated. The results show that the undoped AlN is a direct band gap semiconductor, and the band gap value is E_g=4.237 eV. The density of state is mainly contributed by electron orbitals of Al-3p and N-2s.After doping, the band structure property is changed, the band gap value reduces, the band curve is denser, and the total density of states moves down as a whole.In terms of optical properties, the doping of rare earth elements improves the static dielectric constant and light absorption performance, enhances the refractive index and reflectivity, and reduces the probability of electron absorption photon and energy loss.Among them, La-Y co-doped system changes obviously.

Key words: electronic structure, optical property, first-principle, (La,Y) doped with AlN

CLC Number:

TQ133.1
O469

ZOU Jiang, LI Ping, XIE Quan. First-Principles Study on Electronic Structure and Optical Properties of (La, Y)-Doped AlN[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2021, 50(11): 2036-2044.

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