LAUSR

Abstract Acenes, as organic electronic materials, have attracted great interest, while heteroacenes and their derivatives are rarely studied. This paper is aimed at chemical and physical properties, including the structural, electronic, and charge transport properties of a series of pyrazinacene materials based on quantum chemistry calculations. Based on the single-crystal structures, reorganization energies, and charge transfer integral, the electron mobility reaches 8.667 cm2 V-1 s-1 by introducing electron-withdrawing groups into pyrazinacenes, which can be regarded as an N-type organic semiconductor. The pyrazinacenes have high thermal stability and high charge mobility, which indicate that they are promising candidate materials for organic semiconductor devices.