Computational study of transmission function in p-phenylene sulfide and benzothiophene oligomers

Computational study of transmission function in p-phenylene sulfide and benzothiophene oligomers

The transmission function T(E), which describes the conduction in molecule, and the density of state (DOS) of the helical p-phenylene sulfide oligomer and of the fused-planar benzothiophene oligomer were calculated by using the non-equilibrium Green's function formalism. Although both the oligo...

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Main Authors: Yuthana Tantirungrotechai, Atchara Wijitkosoom, Somsak Tonmunphean
Other Authors: Mahidol University
Format: Article
Published: 2018
Subjects:
Chemistry
Online Access:https://repository.li.mahidol.ac.th/handle/123456789/20118
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spelling th-mahidol.201182018-07-24T09:58:24Z Computational study of transmission function in p-phenylene sulfide and benzothiophene oligomers Yuthana Tantirungrotechai Atchara Wijitkosoom Somsak Tonmunphean Mahidol University Chulalongkorn University Chemistry The transmission function T(E), which describes the conduction in molecule, and the density of state (DOS) of the helical p-phenylene sulfide oligomer and of the fused-planar benzothiophene oligomer were calculated by using the non-equilibrium Green's function formalism. Although both the oligomers consist of benzene-(1,4)-dithiolate subunit, they have different T(E) and DOS near the Fermi level. The effect of replacing a sulfur atom inside the oligomer by an oxygen atom was additionally investigated. 2018-07-24T02:58:24Z 2018-07-24T02:58:24Z 2002-12-05 Article Chemistry Letters. No.12 (2002), 1184-1185 10.1246/cl.2002.1184 03667022 2-s2.0-0037028345 https://repository.li.mahidol.ac.th/handle/123456789/20118 Mahidol University SCOPUS https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=0037028345&origin=inward
institution Mahidol University
building Mahidol University Library
continent Asia
country Thailand
Thailand
content_provider Mahidol University Library
collection Mahidol University Institutional Repository
topic Chemistry
spellingShingle Chemistry
Yuthana Tantirungrotechai
Atchara Wijitkosoom
Somsak Tonmunphean
Computational study of transmission function in p-phenylene sulfide and benzothiophene oligomers
description The transmission function T(E), which describes the conduction in molecule, and the density of state (DOS) of the helical p-phenylene sulfide oligomer and of the fused-planar benzothiophene oligomer were calculated by using the non-equilibrium Green's function formalism. Although both the oligomers consist of benzene-(1,4)-dithiolate subunit, they have different T(E) and DOS near the Fermi level. The effect of replacing a sulfur atom inside the oligomer by an oxygen atom was additionally investigated.
author2 Mahidol University
author_facet Mahidol University
Yuthana Tantirungrotechai
Atchara Wijitkosoom
Somsak Tonmunphean
format Article
author Yuthana Tantirungrotechai
Atchara Wijitkosoom
Somsak Tonmunphean
author_sort Yuthana Tantirungrotechai
title Computational study of transmission function in p-phenylene sulfide and benzothiophene oligomers
title_short Computational study of transmission function in p-phenylene sulfide and benzothiophene oligomers
title_full Computational study of transmission function in p-phenylene sulfide and benzothiophene oligomers
title_fullStr Computational study of transmission function in p-phenylene sulfide and benzothiophene oligomers
title_full_unstemmed Computational study of transmission function in p-phenylene sulfide and benzothiophene oligomers
title_sort computational study of transmission function in p-phenylene sulfide and benzothiophene oligomers
publishDate 2018
url https://repository.li.mahidol.ac.th/handle/123456789/20118
_version_ 1763493081472040960

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