title: First-principles study of the effect of functional groups on polyaniline backbone.
abstract: We present a first-principles density functional theory study focused on how the chemical and electronic properties of polyaniline are adjusted by introducing suitable substituents on a polymer backbone. Analyses of the obtained energy barriers, reaction energies and minimum energy paths indicate that the chemical reactivity of the polyaniline derivatives is significantly enhanced by protonic acid doping of the substituted materials. Further study of the density of states at the Fermi level, band gap, HOMO and LUMO shows that both the unprotonated and protonated states of these polyanilines are altered to different degrees depending on the functional group. We also note that changes in both the chemical and electronic properties are very sensitive to the polarity and size of the functional group. It is worth noting that these changes do not substantially alter the inherent chemical and electronic properties of polyaniline. Our results demonstrate that introducing different functional groups on a polymer backbone is an effective approach to obtain tailored conductive polymers with desirable properties while retaining their intrinsic properties, such as conductivity.
authors.affiliation: Institute of Microelectronics, Tsinghua University, 100084 Beijing, China.|The Faculty of Mechanical &Electrical Engineering, Guilin University of Electronic Technology, 541004 Guilin, China.
authors.forename: X P
authors.initials: XP
authors.lastname: Chen
authors.affiliation: The Faculty of Mechanical &Electrical Engineering, Guilin University of Electronic Technology, 541004 Guilin, China.
authors.forename: J K
authors.initials: JK
authors.lastname: Jiang
authors.affiliation: The Faculty of Mechanical &Electrical Engineering, Guilin University of Electronic Technology, 541004 Guilin, China.
authors.forename: Q H
authors.initials: QH
authors.lastname: Liang
authors.affiliation: The Faculty of Mechanical &Electrical Engineering, Guilin University of Electronic Technology, 541004 Guilin, China.
authors.forename: N
authors.initials: N
authors.lastname: Yang
authors.affiliation: Delft Institute of Microsystems and Nanoelectronics, Delft University of Technology, Delft 2628CD, The Netherlands.
authors.forename: H Y
authors.initials: HY
authors.lastname: Ye
authors.affiliation: The Faculty of Mechanical &Electrical Engineering, Guilin University of Electronic Technology, 541004 Guilin, China.
authors.forename: M
authors.initials: M
authors.lastname: Cai
authors.affiliation: The Faculty of Mechanical &Electrical Engineering, Guilin University of Electronic Technology, 541004 Guilin, China.
authors.forename: L
authors.initials: L
authors.lastname: Shen
authors.affiliation: The Faculty of Mechanical &Electrical Engineering, Guilin University of Electronic Technology, 541004 Guilin, China.
authors.forename: D G
authors.initials: DG
authors.lastname: Yang
authors.affiliation: Institute of Microelectronics, Tsinghua University, 100084 Beijing, China.
authors.forename: T L
authors.initials: TL
authors.lastname: Ren