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Article

Optical Absorption Properties of Sn- and Pd-doped ZnO: Comparative Analysis of Substitutional Metallic Impurities

1
Departamento de Ciencias Físicas, Universidad de La Frontera, Temuco 4780000, Chile
2
Vicerrectoría de Investigación y Postgrado, Universidad de La Serena, La Serena 1700000, Chile
3
Instituto de Alta Investigación, Universidad de Tarapacá, Arica 1000000, Chile
*
Author to whom correspondence should be addressed.
Materials 2025, 18(19), 4613; https://doi.org/10.3390/ma18194613 (registering DOI)
Submission received: 13 August 2025 / Revised: 6 September 2025 / Accepted: 30 September 2025 / Published: 5 October 2025
(This article belongs to the Topic Wide Bandgap Semiconductor Electronics and Devices)

Abstract

In this article, we present density functional theory (DFT) calculations for Zn(1x)MxO, where M represents one of the following substitutional metallic impurities: Ga, Cd, Cu, Pd, Ag, In, or Sn. Our study is based on the wurtzite structure of pristine ZnO. We employ the Quantum Espresso package, using a fully unconstrained implementation of the generalized gradient approximation (GGA) with an additional U correction for exchange and correlation effects. We analyze the density of states, energy gaps, and absorption spectra for these doped systems, considering the limitations of a finite-size cell approximation. Rather than focusing on precise numerical values, we highlight the following two key aspects: the location of impurity-induced electronic states and the overall trends in optical properties across the eight systems, including pristine ZnO. Our results indicate that certain dopants introduce electronic levels within the band gap, which enhance optical absorption in the visible, near-infrared, and near-ultraviolet regions. For instance, Sn-doped ZnO shows a pronounced absorption peak at ∼2.5 eV, which is in the middle of the visible spectrum. In the case of Ag and Pd impurities, they lead to increased electromagnetic radiation absorption at the near ultra-violet spectrum. This represents a promising performance for efficient solar radiation absorption, both at the Earth’s surface and in outer space. Furthermore, Ga- and In-doped ZnO present bandgaps of ∼0.9 eV, promising an interesting performance in the near infrared region. These findings suggest potential applications in solar energy harvesting and selective sensors.
Keywords: DFT calculations; optical absorption properties; electronic properties DFT calculations; optical absorption properties; electronic properties

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MDPI and ACS Style

Cisternas, V.; Díaz, P.; Guevara, U.; Laroze, D.; Cisternas, E. Optical Absorption Properties of Sn- and Pd-doped ZnO: Comparative Analysis of Substitutional Metallic Impurities. Materials 2025, 18, 4613. https://doi.org/10.3390/ma18194613

AMA Style

Cisternas V, Díaz P, Guevara U, Laroze D, Cisternas E. Optical Absorption Properties of Sn- and Pd-doped ZnO: Comparative Analysis of Substitutional Metallic Impurities. Materials. 2025; 18(19):4613. https://doi.org/10.3390/ma18194613

Chicago/Turabian Style

Cisternas, Vicente, Pablo Díaz, Ulises Guevara, David Laroze, and Eduardo Cisternas. 2025. "Optical Absorption Properties of Sn- and Pd-doped ZnO: Comparative Analysis of Substitutional Metallic Impurities" Materials 18, no. 19: 4613. https://doi.org/10.3390/ma18194613

APA Style

Cisternas, V., Díaz, P., Guevara, U., Laroze, D., & Cisternas, E. (2025). Optical Absorption Properties of Sn- and Pd-doped ZnO: Comparative Analysis of Substitutional Metallic Impurities. Materials, 18(19), 4613. https://doi.org/10.3390/ma18194613

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