Citation: Rui-Liang ZHANG, Sheng-Shang LU, Qing-Quan XIAO, Quan XIE. First-principles study on electronic structure and optical properties of Lu-doped AlNLu[J]. Chinese Journal of Inorganic Chemistry, ;2023, 39(1): 150-158. doi: 10.11862/CJIC.2022.280 shu

First-principles study on electronic structure and optical properties of Lu-doped AlNLu

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

Corresponding author: Qing-Quan XIAO, qqxiao@gzu.edu.cn
Received Date: 13 July 2022
Revised Date: 22 October 2022

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To explore the potential applications of AlN in optoelectronic devices, the electronic structure and optical properties of AlN with different Lu doping concentrations (denoted as Al_1-xLu_xN, where x is the atomic fraction of Lu) were calculated by first-principles. The results show that the supercell volume of Al_1-xLu_xN increases with the increase of Lu doping concentration, while the bandgap does the opposite. The static dielectric constant of Al_1-xLu_xN increases in the low-energy region with the increase of Lu doping concentration. As Lu doping concentration increases, the peak intensity of reflectivity, refractive index, and absorption coefficient decrease, and the peaks shift to lower energy. The energy-loss spectra of Al_1-xLu_xN exhibit obvious plasma oscillation features, and the peaks are lower than that of the intrinsic AlN. The photoconductivity of Al_1-xLu_xN increases sharply in the low-energy region with the increase of energy.
- first-principles,
- Lu-doped AlN,
- electronic structure,
- optical properties
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