https://doi.org/10.1140/epjp/s13360-025-07071-9
Regular Article
A combined experimental and first-principles study of tungsten ditelluride (WTe2) Weyl semimetal structure and optical characteristics
1
Department of Physics, King Fahd University of Petroleum and Minerals, 31261, Dhahran, Saudi Arabia
2
Interdisciplinary Research Center for Advanced Materials, King Fahd University of Petroleum and Minerals, 31261, Dhahran, Saudi Arabia
3
Ultrafast Laser Spectroscopy Lab, Center for Integrative Petroleum Research, King Fahd University of Petroleum and Minerals, 31261, Dhahran, Saudi Arabia
4
Department of Physics, Faculty of Science, Zarqa University, 13132, Zarqa, Jordan
5
Department of Physics, Faculty of Science, The Hashemite University, 13133, Zarqa, Jordan
6
Interdisciplinary Research Center of Membranes and Water Security, King Fahd University of Petroleum and Minerals, 31261, Dhahran, Saudi Arabia
a
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Received:
19
August
2025
Accepted:
13
November
2025
Published online:
21
November
2025
Abstract
In this study, we present a combined experimental and theoretical study of tungsten ditelluride (WTe2), a Type-II Weyl semimetal transition-metal dichalcogenide. Single crystals of WTe2 were synthesized using the chemical vapor transport method and then characterized using Raman, energy-dispersive X-ray spectroscopy and single-crystal XRD. Using density functional theory (DFT) and time-dependent DFT (TDDFT), we systematically explore the structural, electronic, and optical characteristics of WTe2. Optimized lattice parameters and calculated band structures confirm the presence of characteristic Dirac and Weyl-like features, indicative of semi-metallic behavior. The dielectric function and optical absorption spectra computed via TDDFT reveal strong anisotropic responses, suggesting potential applications in optoelectronics and photonic devices. Similarly, the Dirac and Weyl-like behavior can be attributed to high harmonic generation. DFT and TDDFT results are compared with the literature which shows excellent agreement validating our computational approach. Our combined study provides a detailed understanding of the electronic structure and optical response of WTe2, validating its classification as a type-II Weyl semimetal and highlighting its potential for optoelectronic, topological and high harmonic generation applications.
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© The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2025
Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
