Effect of atomic configuration and spin-orbit coupling on thermodynamic stability and electronic bandgap of monolayer 2H-Mo1-xWxS2 solid solutionsShow others and affiliations
2021 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 23, no 24, p. 13535-13543Article in journal (Refereed) Published
Abstract [en]
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.
Place, publisher, year, edition, pages
ROYAL SOC CHEMISTRY , 2021. Vol. 23, no 24, p. 13535-13543
National Category
Inorganic Chemistry
Identifiers
URN: urn:nbn:se:liu:diva-176464DOI: 10.1039/d1cp01119gISI: 000658404000001PubMedID: 34095934OAI: oai:DiVA.org:liu-176464DiVA, id: diva2:1566331
Note
Funding Agencies|Royal Government of Thailand scholarship from the Development and Promotion of Science and Technology Talents Project (DPST); Ratchadaphiseksomphot Endowment Fund, Chulalongkorn UniversityChulalongkorn University; Sci-Super VI fund, Faculty of Science, Chulalongkorn UniversityChulalongkorn University; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University, Faculty Grant SFOMatLiU [2009 00971]; Swedish Foundation for Strategic Research through the Future Research Leaders 6 program [FFL 15-0290]; Swedish Research Council (VR)Swedish Research Council [2019-05403]; Knut and Alice Wallenberg Foundation, SwedenKnut & Alice Wallenberg Foundation [KAW-2018.0194]; National Research Council of Thailand (NRCT)National Research Council of Thailand (NRCT) [NRCT5-RSA63001-04]; Swedish Research CouncilSwedish Research CouncilEuropean Commission [2018-05973]
2021-06-152021-06-152022-04-04