Effect of atomic configuration and spin-orbit coupling on thermodynamic stability and electronic bandgap of monolayer 2H-Mo1-xWxS2 solid solutions.

Physical Chemistry Chemical Physics : PCCP
C AtthapakT Bovornratanaraks

Abstract

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 Vegard's 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 ...Continue Reading

References

Dec 15, 1994·Physical Review. B, Condensed Matter·P E Blöchl
Aug 15, 1989·Physical Review. B, Condensed Matter·L G FerreiraA Zunger
Nov 15, 1990·Physical Review. B, Condensed Matter·S WeiA Zunger
Jun 15, 1994·Physical Review. B, Condensed Matter·P E BlöchlO K Andersen
Jul 16, 1990·Physical Review Letters·A ZungerJ E Bernard
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Oct 23, 2004·Science·K S NovoselovA A Firsov
Apr 20, 2005·The Journal of Chemical Physics·Chris-Kriton SkylarisMike C Payne
Sep 17, 2010·Nanoscale·Rubén Mas-BallestéFélix Zamora
Jan 15, 2011·Physical Review Letters·Kin Fai MakTony F Heinz
Jan 16, 2014·The Journal of Physical Chemistry Letters·Jinyang XiZhigang Shuai
Dec 6, 2012·The Journal of Physical Chemistry Letters·Hannu-Pekka Komsa, Arkady V Krasheninnikov
Jul 28, 2016·ACS Applied Materials & Interfaces·Xuan LiPei Yao
Jul 30, 2016·Science·K S NovoselovA H Castro Neto
Jan 28, 2017·Scientific Reports·Michiru NishitaYasuhiro Minami
Jul 15, 2017·Advanced Materials·Sandhya SusarlaPulickel M Ajayan
Aug 3, 2017·Journal of the American Chemical Society·Yifan SunRaymond E Schaak

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Software Mentioned

ONETEP
Vienna ab initio simulation package ( VASP )

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