| 基于密度泛函理论的P3HT简单计算 |
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| 引用本文： | 谢小银,刘冠辰,潘高峰. 基于密度泛函理论的P3HT简单计算[J]. 吉林化工学院学报, 2014, 0(3): 7-9 |
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| 作者姓名： | 谢小银 刘冠辰 潘高峰 |
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| 作者单位： | [1]吉林化工学院化工与生物技术学院,吉林吉林132022 [2]吉林化工学院材料科学与工程学院,吉林吉林132022 |
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| 摘 要： | 通过使用软件包QUANTUM-ESPRESSO对聚3-己基噻吩(P3HT)进行自洽计算,分析该聚合物的成键机理、最高占据轨道和最低空轨道的电荷分布情况以及禁带宽度分析.通过将其带隙宽度与典型的半导体材料进行对比,分析其半导体光电特性.
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| 关 键 词： | 聚3-己基噻吩 有机半导体 密度泛函 |
Brief Calculation of P3HT Based on Density Function Theory |
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| XIE Xiao-yin,LIU Guan-chen,PAN Gao-feng. Brief Calculation of P3HT Based on Density Function Theory[J]. Journal of Jilin Institute of Chemical Technology, 2014, 0(3): 7-9 |
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| Authors: | XIE Xiao-yin LIU Guan-chen PAN Gao-feng |
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| Affiliation: | 1. College of Chemical Engineering ＆ Biological Technology, Jilin Institute of Chemical Technology, Jilin City 132022 China; 2. College of Material Science ＆ Engineering,Jilin Institute of Chemical Technology,Jilin City 132022 China) |
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| Abstract: | P3HT is calculated by employing the open source code named QUANTUM-ESSPRESSO based on the density function theory. The bonding mechanism, charge density of the highest occupied molecular orbital （HOMO） and the lowest unoccupied molecular orbital （LUMO） for the polymer were analyzed as well. The semiconductor characterization of P3HT is analyzed by contrasting its band gap with typical semiconductor Silicon. |
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| Keywords: | P3 HT polymer semiconductor density function theory |
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