Mirror twin grain boundaries in molybdenum dichalcogenides

Mirror twin grain boundaries (MTBs) exist at the interface between two grains of 60° rotated hexagonal transition metal dichalcogenides (TMDC). These grain boundaries form a regular atomic structure that extends in one dimension and thus may be described as a one-dimensional (1D) lattice embedded in the 2D TMDC. In this review, the different atomic structures and compositions of these MTBs are discussed. The obvious formation of MTBs is by coalescence of two twinned grains. In addition, however, in MoSe₂ and MoTe₂ a different formation mechanism has been revealed for the formation of Mo-rich MTBs. It has been shown that excess Mo can be incorporated into the TMDC lattices. These excess Mo atoms can then reorganize into closed, triangular MTB-loops that can grow in size by adding more Mo atoms to them. This mechanism allows the formation of dense MTB networks in MoSe₂ and MoTe₂. Such MTB networks have been observed in samples grown by molecular beam epitaxy (MBE) and consequently their presence needs to be considered in understanding the properties of MBE grown MoSe₂ and MoTe₂. Density functional theory as well as photoemission spectroscopy of MTB networks have shown that MTBs exhibit dispersing 1D-bands that intersect the Fermi-level, thus suggesting that these are 1D electron systems. Consequently, experimental data have been interpreted to reveal a charge density wave (or Peierls) instability, as well as a Tomonaga-Luttinger liquid behavior for electrons confined in 1D. We discuss these observations and the controversies that remain in the interpretation of some data. The metallic properties of the MTBs and their formation in dense networks also sparked the potential use of such crystal modifications for making metallic contacts to MoTe₂ or MoSe₂. Moreover, these crystal modifications may also boost the catalytic properties of these materials.