Electronic, optical and charge transfer properties of α,α′-bis(dithieno[3,2- b:2′,3′- d]thiophene) (BDT) and its heteroatom-substituted analogues

Ahmad Irfan; Muhammad Nadeem; Makshoof Athar; Farah Kanwal; Jingping Zhang

doi:10.1016/j.comptc.2011.04.032

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Electronic, optical and charge transfer properties of α,α′-bis(dithieno[3,2- b:2′,3′- d]thiophene) (BDT) and its heteroatom-substituted analogues

Journal article

Peer reviewed

Electronic, optical and charge transfer properties of α,α′-bis(dithieno[3,2- b:2′,3′- d]thiophene) (BDT) and its heteroatom-substituted analogues

Ahmad Irfan, Muhammad Nadeem, Makshoof Athar, Farah Kanwal and Jingping Zhang

Computational and theoretical chemistry, Vol.968(1), pp.8-11

15/08/2011

DOI: https://doi.org/10.1016/j.comptc.2011.04.032

Abstract

Absorption

Electron affinity

Ionization potential

OTFTs

Reorganization energy

The NHBDT and OBDT are blue shifted while BHBDT is red shifted. The IP of NHBDT and OBDT revealed that injection barrier for hole would be smaller than BDT. The EA of BHBDT is 3.32 eV while its IP is 6.53 eV, balanced hole and electron reorganization energies showed that it would be good ambipolar material. [Display omitted] ► The designed analogues where sulfur was substituted by NH (NHBDT) and by oxygen (OBDT) are blue shifted. ► The BH substituted one (BHBDT) is red shifted. ► The IP of NHBDT and OBDT are smaller than BDT revealed that injection barrier for hole would be small. ► The EA, IP and balanced hole and electron reorganization energies of BHBDT showed that it would be good ambipolar material. The ground state geometry of α,α′-bis(dithieno[3,2- b:2′,3′- d]thiophene) (BDT) and its heteroatom-substituted analogues have been optimized using B3LYP/6-31G ∗∗ and PBE0/6-31G ∗∗ level of theories. The absorption spectra have been computed in the presence and absence of solvent at PCM and CPCM models. The designed analogues where sulfur was substituted by NH (NHBDT), oxygen (OBDT) are blue shifted while BH substituted one (BHBDT) is red shifted. The vertical ionization potentials of NHBDT and OBDT are comparatively smaller than BDT revealing that injection barrier for hole would be small. The calculated vertical electronic affinity of BHBDT is 3.32 eV while its vertical ionization potential is 6.53 eV. Balanced hole and electron reorganization energies predicted that it would be good ambipolar material.

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Title: Electronic, optical and charge transfer properties of α,α′-bis(dithieno[3,2- b:2′,3′- d]thiophene) (BDT) and its heteroatom-substituted analogues
Creators - without role: Ahmad Irfan - University of the Punjab
Muhammad Nadeem - University of Agriculture Faisalabad
Makshoof Athar - University of the Punjab
Farah Kanwal - University of the Punjab
Jingping Zhang - Northeast Normal University
Publication Details: Computational and theoretical chemistry, Vol.968(1), pp.8-11
Publisher: Elsevier B.V
Identifiers: 9923652908331
Academic Unit: King Khalid University
Language: English
Resource Type: Journal article