Global Journal of Engineering and Technology Research (GJETR) · Research article · Open access
Density Functional Theory Investigation of Defect-Induced Electronic Behavior in Iodine-Deficient Mapbi₃ Perovskites for Solar Cells
Sani Kado, Muhammad Y. Onimisi, Dahiru M. Sanni
30 September 2026 · Vol. 2, Issue 9, pp. 579-585
DOI: 10.65150/EP-gjetr/V2E9/2026-15
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What is this article about?
This work Demonstrated a Density Functional Theory (DFT) investigation of the electronic properties and iodine vacancy defects in methylammonium lead iodide (MAPbI₃) using the Vienna Ab initio Simulation Package (VASP). We analyzed the structural and electronic properties of both pristine and defective MAPbI₃ systems.
Article at a glance
- Published
- 30 September 2026
- Volume / issue / pages
- Vol. 2, Issue 9, pp. 579-585
- ISSN
- 3051-3782 (online) · 3051-3774 (print)
- Licence
- CC BY 4.0 — free to read and reuse with attribution
- Peer review
- Double-blind, at least two independent reviewers
- Publisher
- EP Journals Group
Abstract
This work Demonstrated a Density Functional Theory (DFT) investigation of the electronic properties and iodine vacancy defects in methylammonium lead iodide (MAPbI₃) using the Vienna Ab initio Simulation Package (VASP). We analyzed the structural and electronic properties of both pristine and defective MAPbI₃ systems. Density of state (DOS) and band structure calculations confirmed that pristine MAPbI₃ is a direct-bandgap semiconductor. Our defect analysis revealed that iodine vacancies alter the electronic structure by introducing new states near the band edges. Formation energy calculations showed that the positively charged iodine vacancy (+1) possesses the lowest formation energy (0.20 eV), indicating its thermodynamic stability. The values of Charge transition levels for ε (+1/0), and ε (0/−1) were obtained as 1.12 eV and 1.52 eV respectively within the bandgap. The defect concentration analysis showed that the +1-charge state is the most stable and predominant at both 298 K and 333 K. This indicates that iodine vacancies play an important role in determining the charge transport and recombination behavior of MAPbI₃. Understanding these defect effects provides useful insight for optimizing the material properties and enhancing the efficiency and overall performance of perovskite solar cells.
Keywords: Density Functional Theory, MAPbI, iodine vacancy, perovskite solar cells, VASP, defect formation energy
Cite this article
Sani Kado, Muhammad Y. Onimisi, & Dahiru M. Sanni (2026). Density Functional Theory Investigation of Defect-Induced Electronic Behavior in Iodine-Deficient Mapbi₃ Perovskites for Solar Cells. Global Journal of Engineering and Technology Research, 2(9), 579-585. https://doi.org/10.65150/EP-gjetr/V2E9/2026-15
@article{Sani2026,
title = {Density Functional Theory Investigation of Defect-Induced Electronic Behavior in Iodine-Deficient Mapbi₃ Perovskites for Solar Cells},
author = {Sani Kado and Muhammad Y. Onimisi and Dahiru M. Sanni},
journal = {Global Journal of Engineering and Technology Research},
year = {2026},
volume = {2},
number = {9},
pages = {579-585},
doi = {10.65150/EP-gjetr/V2E9/2026-15},
url = {https://doi.org/10.65150/EP-gjetr/V2E9/2026-15}
}Questions about this article
Who wrote this article?
Sani Kado, Muhammad Y. Onimisi, Dahiru M. Sanni.
Where and when was it published?
In Global Journal of Engineering and Technology Research, Volume 2, Issue 9, pages 579-585, published by EP Journals Group on 30 September 2026.
Is this article free to read?
Yes. It is open access under a Creative Commons Attribution 4.0 (CC BY 4.0) licence, so anyone can read, share and reuse it with attribution.
What is the DOI of this article?
10.65150/EP-gjetr/V2E9/2026-15 (https://doi.org/10.65150/EP-gjetr/V2E9/2026-15).
How do I cite this article?
APA: Sani Kado, Muhammad Y. Onimisi, & Dahiru M. Sanni (2026). Density Functional Theory Investigation of Defect-Induced Electronic Behavior in Iodine-Deficient Mapbi₃ Perovskites for Solar Cells. Global Journal of Engineering and Technology Research, 2(9), 579-585. https://doi.org/10.65150/EP-gjetr/V2E9/2026-15
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