Molecular model for the charge carrier density dependence of conductivity of polyaniline as chemical sensing materials

被引:18
作者
Chen, Xianping [1 ,2 ,3 ]
Shen, Li [2 ]
Yuan, Cadmus A. [3 ]
Wong, Cell K. Y. [3 ]
Zhang, Guoqi [1 ,3 ,4 ]
机构
[1] Delft Univ Technol, Dept Precis & Microsyst Engn, NL-2628 CD Delft, Netherlands
[2] Guilin Univ Elect Technol, Fac Mech & Elect Engn, Guilin 541004, Peoples R China
[3] Delft Univ Technol, Delft Inst Microsyst & Nanoelect DIMES, NL-2628 CT Delft, Netherlands
[4] Philips Lighting, NL-5611 BD Eindhoven, Netherlands
关键词
Molecular modeling; Polyaniline; Gas sensors; Sensitivity; DIOXIDE CO2 SENSOR; POLYMERS; FORCEFIELDS;
D O I
10.1016/j.snb.2012.12.009
中图分类号
O65 [分析化学];
学科分类号
070302 ; 081704 ;
摘要
We presented a molecular model to investigate the relationship between macroscopic conductivity and charge carrier density in polyaniline (PANI) as chemical sensing materials. It was demonstrated that the conductivity in polyaniline depends on the charge carrier density. The charge carrier density dependence behavior of the conductivity was described as an exponential function sigma = (An)(a). The predicted relationship was verified by the previous study on the charge carrier density dependence of the mobility from the other research group. Using the computing relationship of conductivity/charge carrier density, the sensitivity of emeraldine base polyaniline (EB-PANI) and its derivative, potassium sulfonated polyaniline (K-SPANI) for the detection of HCl was evaluated. It was clearly seen that the sensitivity of K-SPANI was greatly improved about 2 orders of magnitude compared to EB-PANI. This simulation result was verified by the literature reported experimental results. The computational methodology used in this research can be used for determining the sensing properties in design and evaluation of chemical sensing materials. (c) 2012 Elsevier B.V. All rights reserved.
引用
收藏
页码:856 / 861
页数:6
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