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Figure 1

From: Charge mobility calculation of organic semiconductors without use of experimental single-crystal data

Figure 1

Schematic diagram of the proposed method for determining crystal structure and carrier transport properties of organic semiconductor. (i) Stable conformers of the target are obtained using force field calculations. (ii) Favorable crystal structures are selected from initial candidates based on force field calculations and ranked based on crystal energy and similarity between calculated and experimental PXRD patterns. (iii) Selected crystal structure according to the ranking is re-optimized based on quantum mechanics and theoretical crystal structure of the target is determined. (iv) Hole mobility of the theoretical crystal structure is evaluated using quantum dynamics.

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