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Effect of atomic co...
Effect of atomic configuration and spin-orbit coupling on thermodynamic stability and electronic bandgap of monolayer 2H-Mo1-xWxS2 solid solutions
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- Atthapak, C. (författare)
- Chulalongkorn Univ, Thailand; Minist Higher Educ Sci Res & Innovat, Thailand
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- Ektarawong, A. (författare)
- Chulalongkorn Univ, Thailand; Minist Higher Educ Sci Res & Innovat, Thailand
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- Pakornchote, T. (författare)
- Chulalongkorn Univ, Thailand; Minist Higher Educ Sci Res & Innovat, Thailand
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- Alling, Björn (författare)
- Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten
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- Bovornratanaraks, T. (författare)
- Chulalongkorn Univ, Thailand; Minist Higher Educ Sci Res & Innovat, Thailand
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(creator_code:org_t)
- 2021
- 2021
- Engelska.
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Ingår i: Physical Chemistry, Chemical Physics - PCCP. - : ROYAL SOC CHEMISTRY. - 1463-9076 .- 1463-9084. ; 23:24, s. 13535-13543
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- Through a combination of density functional theory calculations and cluster-expansion formalism, the effect of the configuration of the transition metal atoms and spin-orbit coupling on the thermodynamic stability and electronic bandgap of monolayer 2H-Mo1-xWxS2 is investigated. Our investigation reveals that, in spite of exhibiting a weak ordering tendency of Mo and W atoms at 0 K, monolayer 2H-Mo1-xWxS2 is thermodynamically stable as a single-phase random solid solution across the entire composition range at temperatures higher than 45 K. The spin-orbit coupling effect, induced mainly by W atoms, is found to have a minimal impact on the mixing thermodynamics of Mo and W atoms in monolayer 2H-Mo1-xWxS2; however, it significantly induces change in the electronic bandgap of the monolayer solid solution. We find that the band-gap energies of ordered and disordered solid solutions of monolayer 2H-Mo1-xWxS2 do not follow Vegards law. In addition, the degree of the SOC-induced change in band-gap energy of monolayer 2H-Mo1-xWxS2 solid solutions not only depends on the Mo and W contents, but for a given alloy composition it is also affected by the configuration of the Mo and W atoms. This poses a challenge of fine-tuning the bandgap of monolayer 2H-Mo1-xWxS2 in practice just by varying the contents of Mo and W.
Ämnesord
- NATURVETENSKAP -- Kemi -- Oorganisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Inorganic Chemistry (hsv//eng)
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