Electronic band structures of pristine and chemically modified cellulose allomorphs

Divya Srivastava; Mikhail S. Kuklin; Jouni Ahopelto; Antti J. Karttunen

doi:10.1016/j.carbpol.2020.116440

Electronic band structures of pristine and chemically modified cellulose allomorphs

Divya Srivastava, Mikhail S. Kuklin, Jouni Ahopelto, Antti J. Karttunen (Corresponding Author)

Aalto University

Research output: Contribution to journal › Article › Scientific › peer-review

15 Citations (Scopus)

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 I_α, I_β, 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 I_β 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 I_β fall in the visible spectrum, suggesting uses in optical applications.

Original language	English
Article number	116440
Journal	Carbohydrate Polymers
Volume	243
DOIs	https://doi.org/10.1016/j.carbpol.2020.116440
Publication status	Published - 1 Sept 2020
MoE publication type	A1 Journal article-refereed

Keywords

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

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10.1016/j.carbpol.2020.116440

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title = "Electronic band structures of pristine and chemically modified cellulose allomorphs",

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.",

keywords = "Band structure, Cellulose, Density functional calculations, Density of states, Electronic properties, Quantum chemistry",

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doi = "10.1016/j.carbpol.2020.116440",

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T1 - Electronic band structures of pristine and chemically modified cellulose allomorphs

AU - Srivastava, Divya

AU - Kuklin, Mikhail S.

AU - Ahopelto, Jouni

AU - Karttunen, Antti J.

PY - 2020/9/1

Y1 - 2020/9/1

N2 - 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.

AB - 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.

KW - Band structure

KW - Cellulose

KW - Density functional calculations

KW - Density of states

KW - Electronic properties

KW - Quantum chemistry

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U2 - 10.1016/j.carbpol.2020.116440

DO - 10.1016/j.carbpol.2020.116440

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VL - 243

JO - Carbohydrate Polymers

JF - Carbohydrate Polymers

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Electronic band structures of pristine and chemically modified cellulose allomorphs

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Keywords

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