Structural arrangement of organic semiconductors controls their electrical response and properties [1]. Tailoring of organic semiconductor molecules can be achieved by metal-organic frameworks (MOFs) approach, which is a promised manner to modulate arrangement of molecules in a material, therefore, mechanisms of optoelectronic response. Numerous organic molecules and the diversity in the inorganic polynuclear clusters (nodes), known as secondary building units (SBUs), used to build MOFs, provide huge possibilities for MOFs structures in reticular chemistry [2]. In addition, dynamics of linkers in a material can play a prominent role in observed properties. It was shown that more rigid linkers in MOF structure result in the π-π coupling between linkers [3]. Method development for tackling MOFs virtual design has been followed in the last decade, but the lack of an automated approach was not fulfilled.

Since the orientation of organic molecules, their vibrational flexibility, and their fabrication directly influences their properties, such as electronic response, the idea of having a workflow to construct, optimize and calculate the desired properties is a demand. In my talk, I will present the development of an automated workflow tool for MOFs of primitive cubic (PCU) topology [4] and show the impact of chemical composition of linkers on the semiconducting properties of MOF materials. Modeling a wide variety of MOF structures and characterization of their functionality with respect to properties, such as conduction, guest-molecules absorption and interaction with light based on an automatic and extendable framework is the main goal of our development.

References
[1]    G. D’Avino et al., J. Phys. Condens. Matter, vol. 28, no. 43, p. 433002, 2016.
[2]    J. L. C. Rowsell and O. M. Yaghi, Microporous Mesoporous Mater., vol. 73, no. 1, pp. 3–14, Aug. 2004.
[3]    R. Haldar et al., ” Nat. Commun., vol. 10, Art. no. 1, May 2019.
[4]    M. Mostaghimi et al., Front. Mater. 2022, accepted.