Electronic band structures of pristine and chemically modified cellulose allomorphs

Divya Srivastava, Mikhail S. Kuklin, Jouni Ahopelto, Antti J. Karttunen*

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

Abstract

We have investigated the structural properties, vibrational spectra, and electronic band structures of crystalline cellulose allomorphs and chemically modified cellulose with quantum chemical methods. The electronic band gaps of cellulose allomorphs Iα, Iβ, II, and III1 lie in the range of 5.0 to 5.6 eV. We show that extra states can be created in the band gap of cellulose by chemical modification. Experimentally feasible amidation of cellulose Iβ with aniline or 4,4′ diaminoazobenzene creates narrow bands in the cellulose band gap, reducing the difference between the occupied and empty states to 4.0 or 1.8 eV, respectively. The predicted states 4,4′diaminoazobenzene-modified cellulose Iβ fall in the visible spectrum, suggesting uses in optical applications.

Original languageEnglish
Article number116440
JournalCarbohydrate Polymers
Volume243
DOIs
Publication statusPublished - 1 Sep 2020
MoE publication typeA1 Journal article-refereed

Keywords

  • Band structure
  • Cellulose
  • Density functional calculations
  • Density of states
  • Electronic properties
  • Quantum chemistry

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    CERES: Competence Center for the materials Bioeconomy: A Flagship for our Sustainable Future

    Mäkelä, K.

    01/05/201831/12/2022

    Project: Academy of Finland: Other research funding

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