Abstract
The exploration of relationship between energetic density and stability is essential for the development of high energy density materials. Using the first-principles calculations, we investigate the electronic structures and effective masses of TATB/2D (graphene, MoS2, MoTe2, WS2) heterogeneous energetic materials. We find that the main contribution to the band gap decrease is due to the energy bands moving towards lower energy levels. The decreased effective mass with the increasing pressure is the same as the change of band gap, meaning that the decreased effective mass after heterogeneity is good for sensitization of energetic materials. The introduction of 2D materials into insensitive high explosives is a promising way to make controlled explosives.
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