▎ 摘　　要

Chitosan is a candidate biomaterial as an electro-active polymer, since it has its two isomers, referred to as cis (c-CH) and trans (t-CH) chitosan. In this theoretical study, the structural, electronic and transport properties of these two isomers are reported. Calculations based on density functional theory find c-CH and t-CH molecular isomers to be insulating. The device configuration consisting of graphene electrodes and chitosan molecules in the presence of an applied electric field showed a noticeable difference between c-CH and t-CH in I-V curves. From projected density of states and density of states analysis, the calculated forbidden energy gap (E-g) of t-CH is reduced by 0.5eV; therefore, t-CH shows semiconducting behaviour and works as an ionic electro-active polymer. Charge density curves exhibit the charge distribution and electrostatic interactions of atoms. The aim of this work is to study the ionic electro-active actuator behaviour of chitosan for its various applications such as bioelectronics, biomedical and electrochemical fields.