کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5435368 1509347 2017 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Energy band structure and electronic transport properties of chlorine-doped polyaniline from ab initio calculations
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد بیومتریال
پیش نمایش صفحه اول مقاله
Energy band structure and electronic transport properties of chlorine-doped polyaniline from ab initio calculations
چکیده انگلیسی


- The electronic properties of polyaniline was studied for each state of oxidation/reduction.
- It were obtained the band structure, projected density of states, charge density, transmittance and electrical current.
- Leucoemeraldine and Pernigraniline behave as semiconductor and narrow gap semiconductor, respectively.
- Protoemeraldine, Emeraldine and Nigraniline behave as metal.

The electronic properties of polyaniline are presented for each state of oxidation/reduction of this conjugated polymer, named Leucoemeraldine, Emeraldine, Protoemeraldine, Nigraniline and Pernigraniline. The calculations were carried out using the density functional theory (DFT), with the generalized gradient approximation (CGA) of Perdew-Burke-Ernzerhof (PBE), for the exchange-correlation energy, and the BFGS quasi-Newton algorithm, for the geometry optimization. The following properties were obtained: the band structure, projected density of states per atom, charge density, transmittance and electrical current. It was observed that Leucoemeraldine and Pernigraniline behave as semiconductor and narrow gap semiconductor, respectively, and Protoemeraldine, Emeraldine and Nigraniline behave as metal.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Synthetic Metals - Volume 231, September 2017, Pages 89-94
نویسندگان
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