Citation: Xin XIONG, Qian CHEN, Quan XIE. First principles study of the photoelectric properties and magnetism of La and Yb doped AlN[J]. Chinese Journal of Inorganic Chemistry, ;2024, 40(8): 1519-1527. doi: 10.11862/CJIC.20240064 shu

First principles study of the photoelectric properties and magnetism of La and Yb doped AlN

Institute of Advanced Optoelectronic Materials and Technology, College of Big Data and Information Engineering, Guizhou University, Guiyang 550025, China

Corresponding author: Qian CHEN, chenzhangqianer@163.com
Received Date: 27 February 2024
Revised Date: 12 June 2024

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To explore the potential application of AlN in optoelectronic devices, based on density functional theory, the photoelectric properties and magnetic properties of intrinsic AlN and rare-earth elements La, Yb doped AlN system were calculated by first principles. The calculation results showed that the intrinsic AlN band gap was 6.060 eV. After the addition of La and Yb, impurity levels were generated at the bottom of the conduction band, which makes the excitation energy required for electrons to be brought from valence to the conduction band lower, which is conducive to the optical transition and improves the optical properties of AlN. Spin-up and spin-down valence bands split after Yb doping, indicating that Yb doping produces magnetism. When La and Yb substitution were doped with AlN, the edge of the absorption band moved to the left in the direction of low energy, and the redshift phenomenon occurred. After doping La and Yb, the static dielectric constant of the AlN system increased from 4.63 to 5.14 and 280.44, respectively, indicating that doping enhances the high voltage resistance of the system. The static refractive index increased from 2.12 to 2.26 and 17.06 respectively, which improves the optical properties of AlN.
- AlN,
- first principle,
- rare-earth doping,
- photoelectric property,
- magnetism
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