Structural, electronic, and optical properties of bulk VxMo1−xS2ySe2(1−y) materials: A first-principle calculations

Structural, electronic, and optical properties of bulk VxMo1−xS2ySe2(1−y) materials: A first-principle calculations

Using first-principle DFT calculations (Quantum Espresso), we analyze the structural, electronic, and optical properties of hexagonal V0.5Mo0.5S2ySe2(1−y) alloys (y = 0, 0.25, 0.5, and 0.75). Phonon spectra confirm structural stability, with V/S doping reducing bond lengths, angles, and lattice cons...

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Main Authors: Melak Birara Dagnaw, Abebe Belay Gemta, Kunsa Haho Habura, Fekadu Tolessa Maremi, Dereje Gelanu Dadi, Tesfaye Feyisa Hurisa, Gemechis Mathewos Fite, Manza Zityab Kasiab
Format: Article
Language:English
Published: AIP Publishing LLC 2025-05-01
Series:AIP Advances
Online Access:http://dx.doi.org/10.1063/5.0266337
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