Sains Malaysiana 53(10)(2024): 3315-3326

http://doi.org/10.17576/jsm-2024-5310-07

Kajian Teori Fungsian Ketumpatan pada Struktur, Tapak Perangkap Muon dan Interaksi Hiperhalus Muon dalam Poli(3-heksiltiofena-2,5-dil)

(Density Functional Theory Study on the Structure, Muon Trapping Sites and Muon Hyperfine Interactions in Poly(3-hexylthiophene-2,5-diyl))

WAN NURFADHILAH ZAHARIM^1,2,3,*, SHUKRI SULAIMAN^4,5, RISDIANA⁶, LUSI SAFRIANI⁶ & RIZAFIZAH OTHAMAN^1,2

¹Department of Chemical Sciences, Faculty of Science and Technology, Universiti Kebangsaan Malaysia, 43600 UKM Bangi, Selangor, Malaysia

²Polymer Research Centre, Faculty of Science and Technology, Universiti Kebangsaan Malaysia, UKM Bangi, 43600 UKM Bangi, Selangor, Malaysia

³Nuclear Structure Research Group, RIKEN Nishina Center for Accelerator Based Science, 2-1 Hirosawa, Saitama 351-0198, Wako, Japan

⁴Physics Section, School of Distance Education, Universiti Sains Malaysia, 11800 Minden, Pulau Pinang, Malaysia

⁵Computational Physics Laboratory, School of Distance Education, Universiti Sains Malaysia, 11800 Minden, Pulau Pinang, Malaysia

⁶Department of Physics, Universitas Padjadjaran, Jl. Raya Bandung-Sumedang Km.21 Jatinangor, Sumedang 45363, Indonesia

Diserahkan: 29 Mei 2024/Diterima: 30 Julai 2024

Abstrak

Polimer semikonduktor seperti Poli(3-heksiltiofena-2,5-dil) (P3HT) telah mendapat perhatian kerana sifatnya dan telah digunakan dalam sel suria. Kadar resapan elektron dalam bahan ini dapat memberikan maklumat penting tentang angkutan cas. Spektroskopi muon adalah satu kaedah yang sensitif dengan suasana mikroskopik bahan dan mampu memberikan gambaran tentang sifat resapan elektron. Penghitungan kadar resapan D memerlukan pengetahuan tentang nilai interaksi hiperhalus muon yang sukar diperoleh melalui uji kaji. Oleh itu kaedah Teori Fungsian Ketumpatan (DFT) telah digunakan dalam penyelidikan ini untuk mencari tapak stabil muon di dalam P3HT dan seterusnya menghitung nilai interaksi hiperhalus. Dalam kajian ini semua struktur yang dioptimumkan bagi sistem perumah dan sistem termuonat telah diperoleh dengan menggunakan kaedah DFT pada tahap B3LYP/6-311++G(d,p). Kajian ini menunjukkan bahawa kehadiran muon di dalam bahan ini menyebabkan perubahan ketara pada ciri-ciri HOMO dan LUMO. Tapak C5 dan C2 yang terletak bersebelahan sulfur adalah yang paling stabil dengan nilai interaksi hiperhalus muon sebanyak 267.4 MHz dan 293.8 MHz. Walaupun kedua-dua tapak ini mempunyai nilai tenaga yang hampir sama, namun suasana taburan lokal spin elektron adalah berbeza.

Kata kunci: Interaksi hiperhalus; muon; P3HT; Teori Fungsian Ketumpatan

Abstract

Semiconducting polymers such as Poly(3-hexylthiophene-2,5-diyl) (P3HT) have gained attention due to their properties and have been used in solar cells. The electron diffusion rate in this material can provide important information about charge transport through the material. Muon spectroscopy is a method that is sensitive to the microscopic state of the matter and can provide an insight into the nature of electron diffusion. Calculation of the diffusion rate D requires knowledge of the muon hyperfine interaction value which is difficult to obtain experimentally. Therefore, Density Functional Theory (DFT) method was used in this investigation to find muon stable sites in P3HT and subsequently determine the value of hyperfine interaction. In this study, all the optimized structures of host and muoniated systems were obtained by using DFT method at B3LYP/6-311++G(d,p) level. This investigation shows that the presence of muon in this material causes significant changes in HOMO and LUMO characteristics. C5 and C2 that are located beside the sulphur atom, were found to be the most stable sites with muon hyperfine interaction values of 267.4 MHz and 293.8 MHz, respectively. Although these two sites have almost the same energy value, the local distributions of electron spin are different.

Keywords: Density Functional Theory; hyperfine interaction; muon; P3HT

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*Pengarang untuk surat-menyurat; email: wannurfadhilah@ukm.edu.my