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Transition-Metal Doping and Biaxial Strain Tune Magnetism and Electronic Structure in Two-Dimensional GaN: A First-Principles Study
Research Article  ·  Published: 17 August 2026
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Journal of Advanced Materials Research
Volume 2, Issue 3, 2026: 236-250
Research Article Open Access

Transition-Metal Doping and Biaxial Strain Tune Magnetism and Electronic Structure in Two-Dimensional GaN: A First-Principles Study

by
Yi Luo Yi Luo 1 * ORCID
Weiye He Weiye He 1
Jilin Xu Jilin Xu 1
Lijie Zuo Lijie Zuo 1
Feng Shang Feng Shang 1
Wen Feng Wen Feng 1
Qianyi Ma Qianyi Ma 2
1 School of Mechanical Engineering, Jiangsu Ocean University, Lianyungang 222000, China
2 Department of Chemical Engineering, University of Waterloo, Waterloo, ON N2L 3G1, Canada
* Corresponding Author: Yi Luo, [email protected]
Volume 2, Issue 3
Volume 2, Issue 3 2026
Received: 28 June 2026 Revised: 09 August 2026 Accepted: 11 August 2026 Published: 17 August 2026 CrossMark
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DOI: 10.62762/JAMR.2026.353789
ARK: ark:/57805/jamr.2026.353789
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Article Information

Published in Journal of Advanced Materials Research
Volume/Issue Volume 2, Issue 3, 2026
Pages 236-250

Abstract

Pristine two-dimensional (2D) GaN is non-magnetic, which limits its direct use in semiconductor spintronics. Here, first-principles calculations were used to screen 3d transition-metal substitution (TM = Sc-Zn) at 6.25 at.% and 9.375 at.% and to evaluate biaxial strain from \(-3%\) to \(3%\). Co substitution produced the most favorable magnetic semiconductor response among the screened dopants. The two concentrations yielded magnetic moments of \(8.00\) and \(12.00\) \(\mu_B\) per supercell and band gaps of \(0.80\) and \(0.55\) eV, respectively. Biaxial strain preserved the magnetic order while tuning the band gaps. In the \(6.25\) at.% Co-doped system, the gap reached \(0.89\) eV at \(2%\) tensile strain and became direct at \(3%\) tensile strain. These calculations identify Co substitution and moderate biaxial strain as a promising theoretical route for tuning the magnetic and electronic properties of monolayer GaN.

Graphical Abstract

Transition-Metal Doping and Biaxial Strain Tune Magnetism and Electronic Structure in Two-Dimensional GaN: A First-Principles Study

Keywords

two-dimensional GaN transition-metal doping biaxial strain semiconductor spintronic devices first-principles calculations

Data Availability Statement

Data will be made available on request.

Funding

This work was supported by the Natural Science Foundation of Jiangsu Province, China under Grant BK20241056, and by the Natural Science Foundation of the Jiangsu Higher Education Institutions of China under Grant 24KJB460012.

Conflicts of Interest

The authors declare no conflicts of interest.

AI Use Statement

The authors declare that no generative AI was used in the preparation of this manuscript.

Ethical Approval and Consent to Participate

Not applicable.

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APA Style
Luo, Y., He, W., Xu, J., Zuo, L., Shang, F., Feng, W., & Ma, Q. (2026). Transition-Metal Doping and Biaxial Strain Tune Magnetism and Electronic Structure in Two-Dimensional GaN: A First-Principles Study. Journal of Advanced Materials Research, 2(3), 236-250. https://doi.org/10.62762/JAMR.2026.353789
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TY  - JOUR
AU  - Luo, Yi
AU  - He, Weiye
AU  - Xu, Jilin
AU  - Zuo, Lijie
AU  - Shang, Feng
AU  - Feng, Wen
AU  - Ma, Qianyi
PY  - 2026
DA  - 2026/08/17
TI  - Transition-Metal Doping and Biaxial Strain Tune Magnetism and Electronic Structure in Two-Dimensional GaN: A First-Principles Study
JO  - Journal of Advanced Materials Research
T2  - Journal of Advanced Materials Research
JF  - Journal of Advanced Materials Research
VL  - 2
IS  - 3
SP  - 236
EP  - 250
DO  - 10.62762/JAMR.2026.353789
UR  - https://www.icck.org/article/abs/JAMR.2026.353789
KW  - two-dimensional GaN
KW  - transition-metal doping
KW  - biaxial strain
KW  - semiconductor spintronic devices
KW  - first-principles calculations
AB  - Pristine two-dimensional (2D) GaN is non-magnetic, which limits its direct use in semiconductor spintronics. Here, first-principles calculations were used to screen 3d transition-metal substitution (TM = Sc-Zn) at 6.25 at.% and 9.375 at.% and to evaluate biaxial strain from \(-3%\) to \(3%\). Co substitution produced the most favorable magnetic semiconductor response among the screened dopants. The two concentrations yielded magnetic moments of \(8.00\) and \(12.00\) \(\mu_B\) per supercell and band gaps of \(0.80\) and \(0.55\) eV, respectively. Biaxial strain preserved the magnetic order while tuning the band gaps. In the \(6.25\) at.% Co-doped system, the gap reached \(0.89\) eV at \(2%\) tensile strain and became direct at \(3%\) tensile strain. These calculations identify Co substitution and moderate biaxial strain as a promising theoretical route for tuning the magnetic and electronic properties of monolayer GaN.
SN  - 3070-5851
PB  - Institute of Central Computation and Knowledge
LA  - English
ER  -
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@article{Luo2026Transition,
  author = {Yi Luo and Weiye He and Jilin Xu and Lijie Zuo and Feng Shang and Wen Feng and Qianyi Ma},
  title = {Transition-Metal Doping and Biaxial Strain Tune Magnetism and Electronic Structure in Two-Dimensional GaN: A First-Principles Study},
  journal = {Journal of Advanced Materials Research},
  year = {2026},
  volume = {2},
  number = {3},
  pages = {236-250},
  doi = {10.62762/JAMR.2026.353789},
  url = {https://www.icck.org/article/abs/JAMR.2026.353789},
  abstract = {Pristine two-dimensional (2D) GaN is non-magnetic, which limits its direct use in semiconductor spintronics. Here, first-principles calculations were used to screen 3d transition-metal substitution (TM = Sc-Zn) at 6.25 at.\% and 9.375 at.\% and to evaluate biaxial strain from \(-3\%\) to \(3\%\). Co substitution produced the most favorable magnetic semiconductor response among the screened dopants. The two concentrations yielded magnetic moments of \(8.00\) and \(12.00\) \(\mu\_B\) per supercell and band gaps of \(0.80\) and \(0.55\) eV, respectively. Biaxial strain preserved the magnetic order while tuning the band gaps. In the \(6.25\) at.\% Co-doped system, the gap reached \(0.89\) eV at \(2\%\) tensile strain and became direct at \(3\%\) tensile strain. These calculations identify Co substitution and moderate biaxial strain as a promising theoretical route for tuning the magnetic and electronic properties of monolayer GaN.},
  keywords = {two-dimensional GaN, transition-metal doping, biaxial strain, semiconductor spintronic devices, first-principles calculations},
  issn = {3070-5851},
  publisher = {Institute of Central Computation and Knowledge}
}

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