DFT/TD-DFT investigations on photovoltaic properties of N-Phenyl-N-(thiophen-2-yl)-1H-Pyrrol-2-amine and N,N-diphenylthiophen-2-amine based hexatriyne-thiophene Dye-sensitizers for DSSCs

Kehinde Gabriel Obiyenwa; Abimbola Modupe Olatunde; Dayo Felix Latona; Willaim Ojoniko Anthony; Pelumi Gabriel Adebayo; Banjo Semire

doi:10.5564/mjc.v26i54.3807

Authors

Kehinde Gabriel Obiyenwa Department of Chemistry, Federal University, Lokoja, Kogi State, Nigeria https://orcid.org/0000-0003-0184-8807
Abimbola Modupe Olatunde Department of Chemistry, University of Ibadan, Ibadan, Oyo state, Nigeria https://orcid.org/0000-0002-6253-8645
Dayo Felix Latona Department of Pure and Applied Chemistry, Osun State University, Osogbo, Nigeria https://orcid.org/0000-0002-2722-6734
Willaim Ojoniko Anthony Department of Chemistry, Federal University, Lokoja, Kogi State, Nigeria https://orcid.org/0000-0002-2898-6305
Pelumi Gabriel Adebayo Department of Pure and Applied Chemistry, Ladoke Akintola University of Technology, Ogbosomo, Nigeria. https://orcid.org/0009-0003-6582-1520
Banjo Semire Department of Chemistry, Federal University, Lokoja, Kogi State, Nigeria https://orcid.org/0000-0002-4173-9165

DOI:

https://doi.org/10.5564/mjc.v26i54.3807

Keywords:

N-phenyl-N-(thiophen-2-yl)-1H-pyrrol-2-amine, N,N-diphenylthiophen-2-amine, hexatriyne-thiophene, DFT

Abstract

The optoelectronic and charge transfer properties of dyes containing N,N-diphenylthiophen-2-amine (NBBT) or N-phenyl-N-(thiophen-2-yl)-1H-pyrrol-2-amine (NTPA) as donor were computationally studied using density functional theory (DFT) and time dependent- density functional theory (TD-DFT) methods. Thiophene, fused thiophene and bridged thiophene derivatives were incorporated to extend the hexatriyne (LCC) π-linker (hexatriyne-thiophene π-linker) to examine the effect thiophene derivatives on the photovoltaic and optoelectronic properties of the designed dyes. The and values show that insertion of boron into hexatriyne-bridged thiophenes π-linker in NTPA-6 and NBBT-6 dyes traps some of the electrons to be transmitted to the acceptor moiety, which may account for low oscillation strengths observed for the dyes. This subsequently affects the light harvesting efficiency (LHE) and open current circuit (VOC), although, the fractions of electrons transmitted could probably take shorter time ( getting into the conduction band (CB) of semiconductor. The coupling constant (/V_RP/) reveals influence on the rate of regeneration of the dyes. Also, slight lowering of E_HOMO-E_LUMO (ΔEg, eV) in respective NTPA dyes than NBBT dyes indicate more electrons are pushed by N-phenyl-N-(thiophen-2-yl)-1H-pyrrol-2-amine into the π-linker than N,N-diphenylthiophen-2-amine, and incorporation of fused thiophene and bridged thiophenes (except NTPA-6 and NBBT-6) improve the LHE dyes’s ability than PY-3N; thus hexatriyne-thiophene containing dyes exhibit favorable optoelectronic properties, making them good candidates for light absorption in dye sensitized solar cells (DSSCs).

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Author Biographies

Dayo Felix Latona, Department of Pure and Applied Chemistry, Osun State University, Osogbo, Nigeria

Associate Professor

Willaim Ojoniko Anthony, Department of Chemistry, Federal University, Lokoja, Kogi State, Nigeria

Assistant Lecturer

Pelumi Gabriel Adebayo, Department of Pure and Applied Chemistry, Ladoke Akintola University of Technology, Ogbosomo, Nigeria.

Graduate Student

Banjo Semire, Department of Chemistry, Federal University, Lokoja, Kogi State, Nigeria

Department of Pure and Applied Chemistry, Ladoke Akintola University of Technology, Ogbosomo, Nigeria

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