Abstract
Molybdenum diselenide (MoSe2) is an engaging member of the Transition Metal Dichalcogenides (TMDCs) family, which has recently gained considerable interest in many applications. But still, in-depth studies on the structural stability of the various MoSe2 polymorphs are lacking. In the present work, we proposed the relative stability of two different MoSe2 polymorphs, and an in-depth analysis is carried out by retaining first-principle calculations based on Density Functional Theory (DFT). From our simulation, we noticed that the various polymorphs seem to have identical minimum energy with huge differences in volume. Electronic properties were calculated by employing the hybrid functional of Heyd, Scuseria, and Erhzerhof (HSE06). The mechanical and dynamical stability were also investigated by single-crystal elastic constants and phonon studies, respectively.
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