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
1. [1]
  Nakamura S, Senoh M, Iwasa N, Nagahama S, Yamada T, Mukai T. Superbright green InGaN single-quantum-well-structure light-emitting diodes[J]. Jpn. J. Appl. Phys., 1995,34(10B):L1332-L1335. doi: 10.1143/JJAP.34.L1332
2. [2]
  Fabien C A M, Maros A, Honsberg C B, Doolittle W A. Ⅲ-nitride double-heterojunction solar cells with high in-content InGaN absorbing layers: Comparison of large-area and small-area devices[J]. IEEE J. Photovolt., 2016,6(2):460-464. doi: 10.1109/JPHOTOV.2015.2504790
3. [3]
  Su Y K, Chiou Y Z, Juang F S, Chang S J, Sheu J K. GaN and InGaN metal-semiconductor-metal photodetectors with different schottky contact metals[J]. Jpn. J. Appl. Phys., 2001,40(4S):2996-2999. doi: 10.1143/JJAP.40.2996
4. [4]
  Ahmad H, Motoki K, Clinton E A, Matthews C M, Engel Z, Doolittle W A. Comprehensive analysis of metal modulated epitaxial GaN[J]. ACS Appl. Mater. Interfaces, 2020,12(33):37693-37712. doi: 10.1021/acsami.0c09114
5. [5]
  Skierbiszewski C, Turski H, Muziol G, Siekacz M, Sawicka M, Cywiński G, Wasilewski Z R, Porowski S. Nitride-based laser diodes grown by plasma-assisted molecular beam epitaxy[J]. J. Phys. D-Appl. Phys., 2014,47(7)073001. doi: 10.1088/0022-3727/47/7/073001
6. [6]
  Feneberg M, Leute R A R, Neuschl B, Thonke K, Bickermann M. High-excitation and high-resolution photoluminescence spectra of bulk AlN[J]. Phys. Rev. B, 2010,82(7)075208. doi: 10.1103/PhysRevB.82.075208
7. [7]
  Persson C, Ferreira D S A, Ahuja R, Johansson B. Effective electronic masses in wurtzite and zinc-blende GaN and AlN[J]. J. Cryst. Growth, 2001,231(3):397-406. doi: 10.1016/S0022-0248(01)01470-1
8. [8]
  Ahmad H, Lindemuth J, Engel Z, Matthews C M, McCrone T M, Doolittle W A. Substantial p-type conductivity of AlN achieved via beryllium doping[J]. Adv. Mater., 2021,33(42)2104497. doi: 10.1002/adma.202104497
9. [9]
  Wu Q Y, Huang Z G, Wu R, Chen L J. Cu-doped AlN: A dilute magnetic semiconductor free of magnetic cations from first-principles study[J]. J. Phys.-Condes. Matter, 2007,19(5)056209. doi: 10.1088/0953-8984/19/5/056209
10. [10]
  Akiyama M, Kamohara T, Kano K, Teshigahara A, Takeuchi Y, Kawahara N. Enhancement of piezoelectric response in scandium aluminum nitride alloy thin films prepared by dual reactive cosputtering[J]. Adv. Mater., 2009,21(5):593-596. doi: 10.1002/adma.200802611
11. [11]
  Lei W W, Liu D, Chen X, Zhu P W, Cui Q L, Zou G T. Ferromagnetic properties of Y-doped AlN nanorods[J]. J. Phys. Chem. C, 2010,114(37):15574-15577. doi: 10.1021/jp102375e
12. [12]
  TAI Z W. Study on the first-principles of scandium and erbium doped aluminum nitride thin films. Chengdu: School of Electronics Science and Engineering, 2018: 19-39
13. [13]
  Saib S, Bouarissa N, Rodríguez H P, Muñoz A. First-principles study of high-pressure phonon dispersions of wurtzite, zinc-blende, and rocksalt AlN[J]. J. Appl. Phys., 2008,103(1)013506. doi: 10.1063/1.2828151
14. [14]
  ZHOU L. First-principles Study on Doped Aluminium Nitride. Chongqing: Chongqing University of Technology, 2021: 2-7
15. [15]
  Segall M D, Philip J D L, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C. First-principles simulation: ideas, illustrations and the castep code[J]. J. Phys.-Condes. Matter., 2002,14(11):2717-2744. doi: 10.1088/0953-8984/14/11/301
16. [16]
  Perdew J P, Burke K, Ernzerhof M. Generalized gradient approximation made simple[J]. Phys. Rev. Lett., 1996,77(18):3865-3868. doi: 10.1103/PhysRevLett.77.3865
17. [17]
  WANG L J, NIE Z X. First-principles study on the electronic structure and optical properties of C-doped AlN[J]. J. At. Mol. Phys., 2019,36(1):116-122.
18. [18]
  Jiang H, Wang X H, Fan G F, Lei W, Fu M, Wang X C, Liang F, Lu W Z. Effect of hot-pressing sintering on thermal and electrical properties of AlN ceramics with impedance spectroscopy and dielectric relaxations analysis[J]. J. Eur. Ceram. Soc., 2019,39(16):5174-5180. doi: 10.1016/j.jeurceramsoc.2019.08.029
19. [19]
  ZHANG R L, LU S S, XIAO Q Q, XIE Q. First-principles study on electronic structure and optical properties of Lu-doped AlN[J]. Chinese J. Inorg. Chem., 2023,39(1):150-158.
20. [20]
  Monkhorst H J, Pack J D. Special points for brillouin-zone integrations[J]. Phys. Rev. B, 1976,13(12):5188-5192. doi: 10.1103/PhysRevB.13.5188
21. [21]
  DAI S L, LIANG Y C, MA J J. First-principles study on Mg₂Ge doping with transition metal elements Sc, Cr, and Mn[J]. Chinese J. Inorg. Chem., 2022,38(4):637-644.
22. [22]
  CHENG Y H, MA X G, HUANG C Y, LIAO J J, DUAN W Y. First-principles study of adsorption and diffusion behaviors of Li-ion on boron-doped MoSi₂N₄ monolayer[J]. Chinese J. Inorg. Chem., 2021,37(12):2167-2174.
23. [23]
  Brown G F, Wu J. Third generation photovoltaics[J]. Laser Photon. Rev., 2009,3(4):394-405. doi: 10.1002/lpor.200810039
24. [24]
  Sun J, Wang H T, He J L, Tian Y J. Ab initio investigations of optical properties of the high-pressure phases of ZnO[J]. Phys. Rev. B, 2005,71(12)125132. doi: 10.1103/PhysRevB.71.125132
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