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Analysis of structural, electronic and optical properties of Er-doped rock salt AlN using ab-initio calculations

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Abstract

Context

This investigation includes the structural and optoelectronic characteristics of both pure and Er-doped rock salt aluminium nitride (AlN). Upon introducing Er doping into the AlN host, the calculations reveal a rise in the atomic parameter. Incorporating Er into the system leads to enhancements in the static dielectric coefficient ɛ1(0), static reflectivity R(0), as well as static refractive index n(0), at zero frequency. After doping, the peaks of imaginary dielectric tensor, extinction coefficient and absorption coefficient shift towards lower energy levels. Various exchange correlation potentials are incorporated to compare the results of electronic and optical characteristics.

Methods

We employed the full potential linearized augmented plane wave (FP-LAPW) approach with WIEN2k code in conjunction with the density functional theory (DFT). To explore the optoelectronic characteristics of both pure as well as doped systems, three distinct exchange correlation potentials are utilized: the Perdew-Burke-Ernzerhof Generalized Gradient Approximation (PBE-GGA), Modified Becke Johnson Generalized Gradient Approximations (mBJ + GGA) and Hubbard potential (GGA + U).

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Data Availability

Authors declare that the data supporting the findings are available within the article and supplementary information files not available.

References

  1. Sakai H, Koide T, Suzuki H et al (1995) GaN/GaInN/GaN double heterostructure light emitting diode fabricated using plasma-assisted molecular beam epitaxy. Jpn J Appl Phys 34:1429

    Article  Google Scholar 

  2. Nakamura S, Senoh M, Nagahama S, Iwasa N, Yamada T, Matsushita T, Kiyoku HKH, Sugimoto YSY (1996) InGaN-Based Multi-Quantum-Well-Structure Laser Diodes. Jpn J Appl Phys 35(2)(1B):L74–L76

  3. Vurgaftman I, Meyer JR (2003) Band parameters for nitrogen-containing semiconductors. J Appl Phys 94(6):3675–3696

    Article  CAS  Google Scholar 

  4. Kozlovskiy A, Kenzhina I, Alyamova ZA et al (2019) Optical and structural properties of AlN ceramics irradiated with heavy ions. Opt Mater 91:130–137

    Article  CAS  Google Scholar 

  5. Yang J et al (2013) Influence of sputtering power on crystal quality and electrical properties of Sc-doped AlN film prepared by DC magnetron sputtering. Appl Surf Sci 287:355–358

    Article  CAS  Google Scholar 

  6. KhludkovS S, Prudaev IA, Root LO et al (2021) Aluminum nitride doped with transition metal group atoms as a material for spintronics. Russ Phys J 63:11

    Google Scholar 

  7. Shi LJ, Zhu LF, Zhao YH et al (2008) Nitrogen defects and ferromagnetism in Cr-doped dilute magnetic semiconductor AlN from first principles. Phys Rev B 78:195206

    Article  Google Scholar 

  8. Litvinov VI, Dugaev VK (2001) Ferromagnetism in magnetically doped III-V semiconductors. Phys Rev Lett 86:5593

    Article  CAS  PubMed  Google Scholar 

  9. Hwang S, Jung HH, Hyun SH, Ahn Y (2007) Effective preparation of crack-free silica aerogels via ambient drying. J Sol-gel Sci Technol 41(2):139–146

    Article  CAS  Google Scholar 

  10. Karimi S, Reaney IM, Han Y (2009) Crystal chemistry and domain structure of rare-earth doped BiFeO3 ceramics. J Mater Sci 44:19

    Article  Google Scholar 

  11. Karabulut Y, Ayvacıklı M, Canimoglu A (2014) Synthesis and luminescence properties of trivalent rare-earth element-doped calcium stannate phosphors. Spectrosc Lett 47:8

    Article  Google Scholar 

  12. Han SY, Hite J, Thaler GT et al (2006) Effects of proton irradiation on the magnetic properties of GaGdN and GaCrN. Appl Phys Lett 88:042102

    Article  Google Scholar 

  13. Wang K et al (2019) First-principles study of electronic structure and optical properties of La-doped AlN. J Electron Mater 48:8

    Article  Google Scholar 

  14. Mourad R, Ahmed G (2021) Light doping effects of rare-earth elements: Sc, Y, La and Lu in rockSalt AlN—first-principles study. Appl Phys A 127:969

    Article  Google Scholar 

  15. Dridi Z, Lazreg A, Bouhafs B (2011) First-principles study of electronic structure and magnetism of cubic Al1-xErxN using the LSDA+U approach. J Magn Mater 323(9):1174–1178

    Article  CAS  Google Scholar 

  16. Tai Z, Yang C, Hu X et al (2018) Structural and optical properties of Er-doped AlN. Integr Ferroelectr 192:154–163

    Article  CAS  Google Scholar 

  17. Blaha P, Schwarz K, Tran F, Laskowski R, Madsen GKH, Marks LD (2020) WIEN2K: An augmented plane wave plus local orbital program for calculating properties of solids. J Chem Phys 152:074101

  18. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:3865–3868

    Article  CAS  PubMed  Google Scholar 

  19. Tran F, Blaha P (2009) Accurate band gaps of semiconductors and insulators with a semilocal exchange-correlation potential. Phys Rev Lett 102:226401

    Article  PubMed  Google Scholar 

  20. Anisimov VI, Poteryaev AI, Korotin MA (1997) First-principles calculations of the electronic structure and spectra of strongly correlated systems: dynamical mean-field theory. J Phys Condens Matter 9:7359

    Article  CAS  Google Scholar 

  21. Valdimir AI, Aryasetiawan F et al (1997) First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA+ U method. J Phys Condens Matter 9:767

    Article  Google Scholar 

  22. Murnaghan FD (1994) The compressibility of media under extreme pressures. Proc Nat Acad Sci USA 30:244–247

    Article  Google Scholar 

  23. Goumri-Said S, Kanoun MB, Merad AE et al (2004) Prediction of structural and thermodynamic properties of zinc-blende AlN: molecular dynamics simulation. Chem Phys 302(1–3):135–141

    Article  CAS  Google Scholar 

  24. Vollstädt H, Ito E, Akaishi M et al (1990) High pressure synthesis of rocksalt type of aln. Proc Jpn Acad Ser B 66(1):7–9

    Article  Google Scholar 

  25. Fu YC, Zhang Y, Yang WJ, He H, Shen XM (2012) Surface evolution of NaCl-type cubic AlN films on MgO (100) substrates deposited by laser molecular beam epitaxy. J Cryst Growth 343:28–32

    Article  CAS  Google Scholar 

  26. Ahmed B, Sharma BI (2021) Structural and electronic properties of AlN in rocksalt, zinc blende and wurtzite phase: a DFT study. Dig J Nanomat Biostructures 16(1):125–133

    Article  Google Scholar 

  27. Verma UP, Bisht PS (2010) Ab-initio study of AlN in zinc-blende and rock-salt phases. Solid State Sci 12:665–669

    Article  CAS  Google Scholar 

  28. Zhang X, Chen Z, Zhang S, Liu R et al (2007) Electronic and optical properties of rocksalt aluminum nitride obtained from first principles. J Phys Condens Matter 19:425231

    Article  Google Scholar 

  29. Zhong Q, Huang S, Fu Y, Shen X, Zeng J, He H (2014) Bandgap determination of cubic rocksalt AlN film from experimental and theoretical investigations. Appl Mech Mater 633–634:52–55

    Article  Google Scholar 

  30. Jiao ZY, Ma SH, Yang JF (2011) A comparision of electronic and optical properties of zinc blende, rocksalt and wurtzite AlN : a DFT study. Solid State Sci 13(2):331–336

    Article  CAS  Google Scholar 

  31. Ruiz-González J, Cocoletzi GH, Morales de la Garza L (2021) Modeling the electronic structure and stability of three aluminum nitride phases. Rev Mex Física 67(3):343–350

    Google Scholar 

  32. Ambrosch-Draxl C, Majewski A, Vogl P et al (1995) First-principles studies of the structural and optical properties of crystalline poly(par e-phenylene). Phys Rev B 51:9668

    Article  CAS  Google Scholar 

  33. Wooten F (1972) Optical properties of solids. Academic Press, New York

    Google Scholar 

  34. Fox M (2001) Optical properties of solids. Oxford University Press, New York

    Google Scholar 

  35. Rougab M, Gueddouh A (2022) Electronic and optical properties of V−doped AlN rock-salt structure: a first-principles study within GGA and GGA + U method. J Supercond Novel Magn 35:3661–3669

    Article  CAS  Google Scholar 

  36. Ahmed B, Sharma BI (2022) First-principles calculations of elastic and optical properties of aluminum nitride (AlN) in cubic and hexagonal phase. Kuwait J Sci 49(1):1–22

    CAS  Google Scholar 

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Acknowledgements

The author (Sahil Soni) under supervision of Dharamvir Singh Ahlawat is grateful to the University Grant Commission (India), New Delhi for providing research fellowship JRF/SRF.

Funding

No funding and grant number not available except JRF/SRF to the research scholar provided by the UGC, New Delhi.

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Authors and Affiliations

  1. Department of Physics, Chaudhary Devi Lal University, Sirsa, 125055, Haryana, India

    Sahil Soni, Dharamvir Singh Ahlawat & Sandeep Arora

  2. Department of Physics, Mohanlal Sukhadia University, Udaipur, 313001, Rajasthan, India

    Monika Rani

Authors
  1. Sahil Soni
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  2. Dharamvir Singh Ahlawat
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  3. Sandeep Arora
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Contributions

First draft of the manuscript is written by Sahil Soni under the Supervisor  Dharamvir Singh Ahlawat contributed for the preparation of this manuscript for its conception and design and  other author Sadeep Arora and Monika Rani  commented on the earlier versions. All the authors read and approved the final version.

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Correspondence to Dharamvir Singh Ahlawat.

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Soni, S., Ahlawat, D.S., Arora, S. et al. Analysis of structural, electronic and optical properties of Er-doped rock salt AlN using ab-initio calculations. J Mol Model 30, 160 (2024). https://doi.org/10.1007/s00894-024-05959-4

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