One-step sputtering of MoSSe metastable phase as thin film and predicted thermodynamic stability by computational methods

López-Galán, Oscar A.; Boll, Torben; Nogan, John; Chassaing, Delphine; Welle, Alexander; Heilmaier, Martin; Ramos, Manuel

doi:10.1038/s41598-024-57243-3

Title: One-step sputtering of MoSSe metastable phase as thin film and predicted thermodynamic stability by computational methods

Journal Article · 25 March 2024 · Scientific Reports

DOI: https://doi.org/10.1038/s41598-024-57243-3 · OSTI ID:2328658

López-Galán, Oscar A.; Boll, Torben; Nogan, John; Chassaing, Delphine; Welle, Alexander; Heilmaier, Martin; Ramos, Manuel

Abstract We present the fabrication of a MoS _2−x Se _x thin film from a co-sputtering process using MoS ₂ and MoSe ₂ commercial targets with 99.9% purity. The sputtering of the MoS ₂ and MoSe ₂ was carried out using a straight and low-cost magnetron radio frequency sputtering recipe to achieve a MoS _2−x Se _x phase with x = 1 and sharp interface formation as confirmed by Raman spectroscopy, time-of-flight secondary ion mass spectroscopy, and cross-sectional scanning electron microscopy. The sulfur and selenium atoms prefer to distribute randomly at the octahedral geometry of molybdenum inside the MoS _2−x Se _x thin film, indicated by a blue shift in the A _1g and E ¹ _g vibrational modes at 355 cm ⁻¹ and 255 cm ⁻¹ , respectively. This work is complemented by computing the thermodynamic stability of a MoS _2−x Se _x phase whereby density functional theory up to a maximum selenium concentration of 33.33 at.% in both a Janus-like and random distribution. Although the Janus-like and the random structures are in the same metastable state, the Janus-like structure is hindered by an energy barrier below selenium concentrations of 8 at.%. This research highlights the potential of transition metal dichalcogenides in mixed phases and the need for further exploration employing low-energy, large-scale methods to improve the materials’ fabrication and target latent applications of such structures.

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Sponsoring Organization:: USDOE

Grant/Contract Number:: AC04-94AL85000

OSTI ID:: 2328658

Alternate ID(s):: OSTI ID: 2469925

Journal Information:: Scientific Reports, Journal Name: Scientific Reports Journal Issue: 1 Vol. 14; ISSN 2045-2322

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United Kingdom

Language:: English

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