Premium
Stability, Structure and Reconstruction of 1H‐Edges in MoS 2
Author(s) -
SayedAhmadBaraza Yuman,
Ewels Christopher P.
Publication year - 2020
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.202000399
Subject(s) - metastability , spintronics , enhanced data rates for gsm evolution , crystallography , phase (matter) , chemical physics , materials science , distortion (music) , disulfide bond , stability (learning theory) , nanotechnology , chemistry , molecular physics , condensed matter physics , physics , optoelectronics , computer science , telecommunications , amplifier , organic chemistry , cmos , ferromagnetism , biochemistry , machine learning
Density functional studies of the edges of single‐layer 1H‐MoS 2 are presented. This phase presents a rich variability of edges that can influence the morphology and properties of MoS 2 nano‐objects, play an important role in industrial chemical processes, and find future applications in energy storage, electronics and spintronics. The so‐called Mo‐100 %S edges vertical S‐dimers were confirmed to be stable, however the authors also identified a family of metastable edges combining Mo atoms linked by two‐electron donor symmetrical disulfide ligands and four‐electron donor unsymmetrical disulfide ligands. These may be entropically favored, potentially stabilizing them at high temperatures as a “liquid edge” phase. For Mo‐50 %S edges, S‐bridge structures with 3× periodicity along the edge are the most stable, compatible with a Peierls’ distortion arising from the d‐bands of the edge Mo atoms. An additional explanation for this periodicity is proposed through the formation of 3‐center bonds.