Publication date: 11th July 2022
Ni3(hexaiminotriphenylene)2 aka Ni3(HITP)2 is a p-type semiconducting two-dimensional (2D) metal organic framework (MOF) analogous to graphene, with high ohmic conductivity of the order of ≈ 40 Scm-1, as reported by Sheberla et al[1]. Subsequently, a copper based conductive Cu3(HITP)2 was reported with potential application in gas sensing[2]. Previous theoretical investigations indicate that these MOFs are metallic in bulk, whereas in their monolayers forms only Ni3(HITP)2 is semiconducting but with a narrow band gap[3,4]. Herein, inspired by the Band Structure Engineering (BSE) deployed for OSCs and based on the recent advancements in truxene based semiconductors[5-6], we consider different variants of Ni3(hexaimidetriazatruxene)2, Ni3(HITAT)2 aka MOF1, analogues to Ni3(HITP). MOF1 is then functionalized by either: (i) substituting the ‘NH’ groups with sulfur atom[5,6] resulting in Ni3(HITTT)2 aka MOF2, (ii) using truxenone as building block resulting in Ni3(HITXN)2 aka MOF3 and (iii) grafting cyano groups resulting in Ni3(HITCT)2 aka MOF4. The building blocks of these 2D-MOFs have been carefully selected as they can potentially improve the p-type transport, as expected in MOF2 when compared to MOF1, whereas the electron poor units in MOF3 and MOF4 should turn the MOFs into n-type materials[7-8] while being prone to act as acceptors for metal-ion batteries. The role of molecular functionalization in these 2D-MOFs is discussed in terms of the variation in the bandwidths, bandgaps, in-plane effective masses, ionization potential and electron affinity.
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