Ab initio studies of the differences in the chemical reactivity and electronic properties of polyaniline and its derivatives

被引：0

作者：

Jiang, Junke ^{[1
]}

Liang, Qiuhua ^{[1
]}

Tan, Chunjian ^{[1
]}

Cai, Miao ^{[1
]}

Huang, Yiping ^{[1
]}

Yang, Daoguo ^{[1
]}

Chen, Xianping ^{[1
,2
]}

Ren, Tianling ^{[2
]}

机构：

[1] Guilin Univ Elect Technol, Sch Mech & Elect Engn, Guilin, Peoples R China

[2] Tsinghua Univ, Inst Microelect, Beijing, Peoples R China

来源：

2015 16TH INTERNATIONAL CONFERENCE ON ELECTRONIC PACKAGING TECHNOLOGY | 2015年

关键词：

polyaniline; chemical reactivity; electronic property; DFT; EMERALDINE BASE POLYANILINE; SYNTHETIC METALS; ORGANIC POLYMERS; BAND-GAP; SENSORS; CONDUCTIVITY;

D O I：

暂无

中图分类号：

TM [电工技术]; TN [电子技术、通信技术];

学科分类号：

0808 ; 0809 ;

摘要：

The chemical reactivity and electronic properties of polyaniline (PANI) and its derivatives are systematically investigated using density functional simulations (DFT). The results indicate that carbonic acid (H2CO3) doping emeraldine base polyaniline (EB-PANI) or its derivatives are unspontaneous endothermic reactions. EB-PANI shows better chemical reactivity after the modification by different functional groups -OH and -NaSO3, the energy of reaction (Er) and energy of barrier (E-bar) are both decreased. The band gap are shows dissimilar trends by introducing different functional groups which -OH decrease and -NaSO3 increase. However, the band gap of EB-PANI and its derivatives are dramatic decrease when doping by hydrochloric acid (HCI) or H2CO3 which tend to increase the conductivity at finite temperatures. Especially, the band gap of H2CO3 doped Na-SPANI is far below the EB-PANI and OH-PANI even close to the HCI doped EB-PANI. These simulation results are helpful for further study and application of PANI and its derivatives.

引用

页数：5

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