Abstract: We study the evolution of structural and electronic properties of layered semiconducting transition metal dichalcogenides, MoX2 (X = S, Se, Te) upon increasing pressure, employing ab initio DFT calculations in combination with metadynamics and evolutionary search. We found that in MoS2 a layer sliding structural transition occurs at 20 GPa, converting the 2Hc stacking stable at ambient pressure to the 2Ha stacking (known in 2H-NbSe2)[1].
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