Journal
NPJ 2D MATERIALS AND APPLICATIONS
Volume 3, Issue -, Pages -Publisher
NATURE RESEARCH
DOI: 10.1038/s41699-019-0118-2
Keywords
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Funding
- National Center for Theoretical Sciences [MOST-107-2628-M-110-001-MY3]
- Ministry of Science and Technology of Taiwan [MOST-107-2628-M-110-001-MY3]
- US Department of Energy (DOE), Office of Science, Basic Energy Sciences [DE-FG02-07ER46352]
- Northeastern University's Advanced Scientific Computation Center (ASCC), the NERSC supercomputing center through DOE grant [DE-AC02-05CH11231]
- DOE EFRC: Center for Complex Materials from First Principles (CCM) [DE-SC0012575]
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Ultrathin Janus two-dimensional (2D) materials are attracting intense interest currently. Substitutional doping of 2D transition metal dichalcogenides (TMDs) is of importance for tuning and possible enhancement of their electronic, physical and chemical properties toward industrial applications. Using systematic first-principles computations, we propose a class of Janus 2D materials based on the monolayers MX2 (M = V, Nb, Ta, Tc, or Re; X = 5, Se, or Te) with halogen (F, Cl, Br, or I) or pnictogen (N, P, As, Sb, or Bi) substitution. Nontrivial phases are obtained on pnictogen substitution of group VB (V, Nb, or Ta), whereas for group VIIB (Tc or Re), the nontrivial phases are obtained for halogen substitution. Orbital analysis shows that the nontrivial phase is driven by the splitting of M-d(yz) and M-d(xz) orbitals. Our study demonstrates that the Janus 2D materials have the tunability and suitability for synthesis under various conditions.
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