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Unveiling the Electronic and Optoelectronic Properties of Pure, Point-Defective, and Isovalent Ru-Doped OsI₂ Monolayer: Defect Recovery from First Principles

Vipin Kumar (विपिन कुमार)^1,*, Pushpendra Kumar²

1 Department of Electronics and Communication Engineering, School of Engineering, SR University, Warangal, Telangana, India
2 Department of Physics, Manipal University Jaipur, Jaipur, Rajasthan, India

* Corresponding Author: Vipin Kumar (विपिन कुमार). Email:

(This article belongs to the Special Issue: Alliance between First Principles Calculation and Machine Learning: Materials Discovery, Properties, and Applications)

Computers, Materials & Continua 2026, 88(2), 24 https://doi.org/10.32604/cmc.2026.081791

Received 09 March 2026; Accepted 06 May 2026; Issue published 15 June 2026

Abstract

In this paper, we report the effects of point defects and doping on the physical properties of the two-dimensional OsI₂ monolayer. A point defect was created by removing a single Os/I atom from the perfect crystal lattice of the OsI₂ monolayer. For doping, we use an isovalent Ru element from the transition-metal family. Point defects and doping alter the band structure by creating new localized electronic states within the gap. Moreover, the electronic bands show a shift due to point defects. However, changes in the bandgap due to point defects and doping are not remarkable. This suggests that isovalent Ru doping is favorable in the OsI₂ crystal lattice for the formation of other similar hybrids. Moreover, the isoelectronic substitution of the Ru atom at the Os vacancy contributes to defect recovery. The dielectric and optical properties of the point-defect OsI₂ monolayer change significantly at low energies. For instance, the dielectric function abruptly changes in the infrared (IR) region in the presence of the Os and I vacancies, significantly altering the optical absorption. A sudden increase in the dielectric constant increases the material’s refractive index (4.04), which is slightly greater than that of silica (3.9). The obtained reflection and transmission spectra demonstrate that these materials are potential candidates for anti-reflective coatings, as they exhibit reflectivity below 25% across the IR, visible, and ultraviolet regions. The pure and Ru-doped materials exhibit excellent static reflectivity below 4%, whereas the defective OsI₂ monolayers exhibit reflectivity below 6%. Furthermore, all the optical responses in these materials are polarization-dependent, indicating anisotropic behavior under the incident light field. The observations in this work show that these are excellent anisotropic optical materials with potential for use in optical instruments and optoelectronic device applications.

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Supplementary Material

Supplementary Material File

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