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

摘要

Design of triaminomethanes (TAMs) dopants with their guanidine-type cations. Chemical structures of some designed TAMs. , Radar charms for predicting -doping ability of TAMs ( ) reported hydride dopants ( ). Evaluating indexes includes density functional theory (DFT) calculated Gibbs free energy change in hydride-transfer half-reaction (Δ ) and hydrogen-atom transfer half-reaction (Δ ), singly occupied molecular orbital (SOMO) level of dopant radical, charge distribution (Mulliken charge or H-NMR chemical shift) of reactive hydrogen, and hydrogen-carbon bond length ( ). , Secondary orbital interactions, highest occupied molecular orbital (HOMO) and electrostatic potential (ESP) contours of TAM and TAM . 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 (TAM , TAM , and TAM ) show the highest predicted -doping ability among TAMs.