Fig. 1: Dopant design and n-doping ability prediction. | Nature Communications

Fig. 1: Dopant design and n-doping ability prediction.

From: A thermally activated and highly miscible dopant for n-type organic thermoelectrics

Fig. 1: Dopant design and n-doping ability prediction.The alt text for this image may have been generated using AI.

a Design of triaminomethanes (TAMs) dopants with their guanidine-type cations. b Chemical structures of some designed TAMs. c, d Radar charms for predicting n-doping ability of TAMs (c) reported hydride dopants (d). Evaluating indexes includes density functional theory (DFT) calculated Gibbs free energy change in hydride-transfer half-reaction (ΔGH−) and hydrogen-atom transfer half-reaction (ΔGH•), singly occupied molecular orbital (SOMO) level of dopant radical, charge distribution (Mulliken charge or 1H-NMR chemical shift) of reactive hydrogen, and hydrogen-carbon bond length (dC–H). e, f Secondary orbital interactions, highest occupied molecular orbital (HOMO) and electrostatic potential (ESP) contours of TAM and TAMMe. DFT calculations performed under B3LYP/6-311 + G(d,p) level. TAM and other TAMs with 1,5,7-triazabicyclo[4.4.0]decane backbone (TAM566, TAM667, and TAMMe66) show the highest predicted n-doping ability among TAMs.

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