Fig. 2: Theoretical calculation of electronic structures and conductivities for 2D c-MOFs. | Nature Communications

Fig. 2: Theoretical calculation of electronic structures and conductivities for 2D c-MOFs.

From: Precise tuning of interlayer electronic coupling in layered conductive metal-organic frameworks

Fig. 2: Theoretical calculation of electronic structures and conductivities for 2D c-MOFs.

Modeling of the electronic structures of Ni3(HATI_CX)2. The calculated band structures of monolayer a Ni3(HATI_C1)2, b Ni3(HATI_C3)2, and c Ni3(HATI_C4)2. The calculated band structures and projected density of states (PDOS) of bulk d Ni3(HATI_C1)2, e Ni3(HATI_C3)2, and f Ni3(HATI_C4)2. g Calculated electrical conductivity (left) within the constant-relaxation-time approximation of the Boltzmann transport equation using the BoltzTraP2 code and average effective mass of 2D c-MOFs (right).

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