Issue 12, 2023

Crystal-structure simulation of molecular semiconductors: brickwork-related crystal structures of methylthiolated peri-condensed polycyclic aromatic hydrocarbons

Abstract

Despite the critical importance to carrier transport properties, studies on the control and prediction of crystal structures of molecular semiconductors have not been well-matured. To tackle this issue, we have developed “in silico crystallization” (ISC) protocols for simulating the brickwork (BW) crystal structures of methylchalcogenolated polycyclic aromatic hydrocarbons (PAHs). In this study, by carefully analyzing a BW-related polymorph of experimental crystal structures, an inclined brickwork (iBW) structure, we further extend the ISC protocol to simulate various BW-related crystal structures including iBW structures. Rational conditional branching in the simulation not only makes it possible to simulate eight polymorph candidates of methylchalcogenolated PAHs but also helps understand the relationship between the polymorphs. Furthermore, the relative favorability of each polymorphic candidate, i.e., the likelihood of the appearance among the polymorph candidates, can also be evaluated.

Graphical abstract: Crystal-structure simulation of molecular semiconductors: brickwork-related crystal structures of methylthiolated peri-condensed polycyclic aromatic hydrocarbons

Supplementary files

Article information

Article type
Communication
Submitted
08 7月 2023
Accepted
01 11月 2023
First published
03 11月 2023

Mater. Horiz., 2023,10, 5492-5499

Crystal-structure simulation of molecular semiconductors: brickwork-related crystal structures of methylthiolated peri-condensed polycyclic aromatic hydrocarbons

K. Bulgarevich and K. Takimiya, Mater. Horiz., 2023, 10, 5492 DOI: 10.1039/D3MH01055D

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