Title of article
Hole capture dynamics of phenyl-capped thiophene: Direct ab-initio molecular dynamics study
Author/Authors
Hiroto Tachikawa، نويسنده , , Hiroshi Kawabata، نويسنده ,
Issue Information
دوفصلنامه با شماره پیاپی سال 2012
Pages
6
From page
60
To page
65
Abstract
Hole capture dynamics of phenyl-capped thiophene (DPT) have been investigated by means of density functional theory (DFT) and direct ab-initio molecular dynamics (AIMD) calculations. DPT has been utilized as a part of organic solar cells. The direct AIMD calculations showed that the twist angle of DPT vibrates periodically after hole capture.
Keywords
Phenyl-capped thiophene , Diphenyl thiophene , Direct AIMD , Molecular device
Journal title
Journal of Organometallic Chemistry
Serial Year
2012
Journal title
Journal of Organometallic Chemistry
Record number
1372788
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