Revealing The Influence of Substitutional Doping Nitrogen on Aluminum Phosphide Nanosheet: DFT Approach
DOI:
https://doi.org/10.23851/nmi.2026.2.1.24Keywords:
Doped AlPNs, DFT, CASTEP, Electronic and optical propertiesAbstract
This work investigates the electronic and optical properties of aluminium phosphide nanosheets (AlPNs) by examining the impact of varying nitrogen (N) atom concentrations, as dopants, via Density Functional Theory (DFT) calculations with the CASTEP code. Analysis of the electronic properties, band structure and density of states (DOS) revealed that the pristine AlPNs exhibit a band gap of 2.35 eV. The band gap showed a significant reduction to 1.79 eV upon doping with two N atoms, correlating directly with increased impurity concentration. Furthermore, the optical properties, including the absorption spectrum, reflectivity, and dielectric function, were calculated for both pristine and doped systems. The results indicate that controlled N doping can selectively enhance the optical activity within specific spectral ranges. These findings suggest that doped AlP nanosheets are promising materials for advanced optoelectronic devices and nanosensor applications.
References
S. A. Saad and A. Elmahjubi, "Nanotechnology: Concepts, Importance and the Current State of Scientific Research," in AIJR Proceedings, 2018, pp. 552–562.
https://doi.org/10.21467/proceedings.4.22.
G. Li et al., "Recent advances in III–V nitrides: properties, applications and perspectives," Journal of Materials Chemistry C, vol. 12, no. 32, p. 12150–12178, 2024.
https://doi.org/10.1039/d4tc02615b.
R. Chandiramouli, S. Rubalya Valantina, and V. Nagarajan, "Band structure engineering and transport properties of aluminium phosphide nanoribbon – A first-principles study," Superlattices and Microstructures, vol. 76, p. 135–148, 2014.
https://doi.org/10.1016/j.spmi.2014.10.013.
M. R. H. Mojumder, M. S. Islam, and J. Park, "Germanene/2D-AlP van der Waals heterostructure: Tunable structural and electronic properties," AIP Advances, vol. 11, no. 1, p. 015126, 2021.
https://doi.org/10.1063/5.0023448.
H. Cui et al., "Bandgaps properties of Ⅲ-phosphides (BP, AlP, GaP, InP) materials excited by ultrasonic," Optik, vol. 177, p. 58–63, 2019.
https://doi.org/10.1016/j.ijleo.2018.09.146.
V. Emberger, F. Hatami, W. Ted Masselink, and S. Peters, "AlP/GaP distributed Bragg reflectors," Applied Physics Letters, vol. 103, no. 3, p. 031101, 2013.
https://doi.org/10.1063/1.4813748.
S. F. Mohammed, S. M. A. Ridha, A. M. Ghaleb, Z. T. Ghaleb, Y. Benkrima, and M. A. Abdullah, "Determination of Band Structure and Compton profiles for Aluminum-Arsenide Using Density Functional Theory," East European Journal of Physics, no. 2, p. 132–137, 2023.
https://doi.org/10.26565/2312-4334-2023-2-12.
S. Yuvaraja, V. Khandelwal, X. Tang, and X. Li, "Wide bandgap semiconductor-based integrated circuits," Chip, vol. 2, no. 4, p. 100072, 2023.
https://doi.org/10.1016/j.chip.2023.100072.
C. Liu, M. Hu, K. Luo, D. Yu, Z. Zhao, and J. He, "Novel high-pressure phases of AlP from first principles," Journal of Applied Physics, vol. 119, no. 18, p. 185101, 2016.
https://doi.org/10.1063/1.4948678.
R. Yang, C. Zhu, Q. Wei, and D. Zhang, "First-principles study on phases of AlP," Solid State Communications, vol. 267, p. 23–28, 2017.
https://doi.org/10.1016/j.ssc.2017.09.008.
Y. Su, H. Wang, S. Li, W. Sun, D. Li, and F. Peng, "Stable multifunctional aluminum phosphides at high pressures," Physical Chemistry Chemical Physics, vol. 25, no. 8, p. 6392–6396, 2023.
https://doi.org/10.1039/d2cp05289j.
P. Hohenberg and W. Kohn, "Inhomogeneous Electron Gas," Physical Review, vol. 136, no. 3B, p. B864–B871, 1964.
https://doi.org/10.1103/PhysRev.136.B864.
X. Yang et al., "Two-dimensional aluminum phosphide semiconductor with tunable direct band gap for nanoelectric applications," RSC Advances, vol. 10, no. 42, p. 25170–25176, 2020.
https://doi.org/10.1039/d0ra04424e.
N. M. Umran, H. A. Rashed, F. K. Mohamad Alosfur, and N. J. Ridha, "Effect of substitution (Al and P) atoms in ZnO nanosheet on structural and electronic properties," Journal of Physics: Conference Series, vol. 1032, no. 1, p. 012045, 2018.
https://doi.org/10.1088/1742-6596/1032/1/012045.
J. A. Santana, J. T. Krogel, J. Kim, P. R. C. Kent, and F. A. Reboredo, "Structural stability and defect energetics of ZnO from diffusion quantum Monte Carlo," The Journal of Chemical Physics, vol. 142, no. 16, p. 164705, 2015.
https://doi.org/10.1063/1.4919242.
M. V. Ivanov, D. Wang, D. Zhang, R. Rathore, and S. A. Reid, "Vertical vs. adiabatic ionization energies in solution and gas-phase: probing ionization-induced reorganization in conformationally-mobile bichromophoric actuators using photoelectron spectroscopy, electrochemistry and theory," Physical Chemistry Chemical Physics, vol. 20, no. 40, p. 25615–25622, 2018.
https://doi.org/10.1039/c8cp02936a.
H. Elhaes and M. A. Ibrahim, "Investigating the electronic properties of graphene oxide functionalized with benzoic acid," Scientific Reports, vol. 15, no. 1, p. 38105, 2025.
https://doi.org/10.1038/s41598-025-22839-w.
M. Heidari Nezhad Janjanpour, M. Vakili, S. Daneshmehr, K. Jalalierad, and F. Alipour, "Study of the Ionization Potential, Electron Affinity and HOMO-LUMO Gaps in the Smal Fullerene Nanostructures," (in en), Chemical Review and Letters, vol. 1, no. 2, p. 45–48, 2018.
https://doi.org/10.22034/crl.2018.85215.
X. M. Duan, C. Stampfl, M. M. M. Bilek, and D. R. McKenzie, "Codoping of aluminum and gallium with nitrogen in ZnO: A comparative first-principles investigation," Physical Review B, vol. 79, no. 23, p. 235208, 2009.
https://doi.org/10.1103/PhysRevB.79.235208.
C. Mao, H. Ni, L. Qian, Y. Hu, and H. Huang, "Aluminum Phosphide van der Waals Bilayers with Tunable Optoelectronic Properties under Biaxial Strain," Crystals, vol. 13, no. 4, p. 597
https://doi.org/10.3390/cryst13040597
P. Bisht, "Electronic and Optical Properties of 2d Materials and Their Van Der Waals Heterostructures Using Density Functional Theory," MSc, Chemical and Materials Engineering, San Jose State University, 2023.
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Copyright (c) 2026 Zahraa Ahmed Mohammed, Nibras Mossa Umran, Worood S. Rasool, M.A. Al-Kaabi
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