Atomic level understanding of site-specific interactions in Polyaniline/TiO2 composite

被引：11

作者：

Chabungbam, Satyananda ^{[1
,2
]}

Loh, G. C. ^{[2
,3
]}

Sahariah, Munima B. ^{[1
]}

Pal, Arup R. ^{[1
]}

Pandey, Ravindra ^{[2
]}

机构：

[1] Inst Adv Study Sci & Technol, Gauhati 781035, India

[2] Michigan Technol Univ, Dept Phys, Houghton, MI 49931 USA

[3] Inst High Performance Comp, Singapore 138632, Singapore

来源：

CHEMICAL PHYSICS LETTERS | 2016年 / 645卷

关键词：

ELECTRICAL-CONDUCTIVITY RETENTION; VISIBLE-LIGHT ACTIVITY; THERMOELECTRIC BEHAVIOR; TIO2; NANOPARTICLES; NANOCOMPOSITE; HETEROJUNCTION; VISUALIZATION; CRYSTAL; LATTICE; FILM;

D O I：

10.1016/j.cplett.2015.12.044

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Spin-polarized density functional theory calculations have been performed to understand the interactions in polyaniline (PAni) and TiO2 composite at the atomic level. Binding energy calculation shows that composite structure is energetically more stable when Ti atom of TiO2 sits on top of PAni. It is also found that there is a dependency of the CBM on the site of TiO2 interaction in this composite system. The results suggest that optimization of the synthesis parameters at atomic level can be an effective way to improve the performance of a photovoltaic device based on PAni-TiO2 composite. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：144 / 149

页数：6

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