The effect of molecular twisting on electronic and transport properties of Chitosan: Ab initio approach

• Published in: Materials today : proceedings Vol. 44; pp. 3032 - 3039
• Main Authors: Kumar, Hemant, Lal Verma, Mohan, Baghel, Rahul
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 2021
• Subjects: Chitosan; Density Functional Theory; Density of states; Projected density of states; SIESTA; Projected density of states; Density of states; Chitosan; SIESTA; Density Functional Theory
• ISSN: 2214-7853; 2214-7853
• DOI: 10.1016/j.matpr.2021.02.439

Chitosan is a linear chain copolymer composed of D-glucosamine and N-acetyl-D-glucosamine and is the second most naturally discovered polymer on the planet. In the research perspective, this material has non-toxicity, biocompatibility, and biodegradable in nature as in turn it has extraordinary applications in biomedical, food packaging, sensors and electronic gadgets [1]. In this study, a Density Functional Theory implemented in Spanish Initiative for Electronic Simulations with Thousands of Atoms (SIESTA) has performed intending to determine the influence of the degree of rotation between the monomer of Chitosan. In each degree of rotation in the gape of 15 degrees, the changes in the structural, electronic and transport properties of chitosan dimer are investigated. Before the study of the effect of twisting in various properties the 2-monomer units of chitosan is optimized using conventional geometrical optimization techniques were comparatively analyzed for the total energies and other parameters. We supply the voltage of −4.0 to 4.0 V in each rotation and found the current in the interval with different rotation up to 0.15 μA. The bandgap is in the range of 0.1 eV to 4 eV in different degree of rotations.