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First Principles Approach to Study the Structural, Electronic and Transport Properties of Dimer Chitosan with Graphene Electrodes

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Abstract

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 (Eg) of t–CH is reduced by 0.5 eV; 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.

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Acknowledgment

The authors are grateful to the management of Shri Shankracharya Technical Campus, Bhilai, for their kind support in this work. The authors would also like to extend their sincere thanks to Prof. Ravindra Pandey, Michigan Technological University and Dr. Rodrigo G. Amorim, Department of Physics and Astrology, Uppsala University, Uppsala, Sweden, for their fruitful guidance.

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  1. Computational Nanoionics Research Lab, Department of Applied Physics, FET-SSGI, Shri Shankaracharya Technical Campus, Junwani, Bhilai, Chhattisgarh, 490020, India

    Upma & Mohan L. Verma

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Upma, Verma, M.L. First Principles Approach to Study the Structural, Electronic and Transport Properties of Dimer Chitosan with Graphene Electrodes. J. Electron. Mater. 48, 4007–4016 (2019). https://doi.org/10.1007/s11664-019-07163-0

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