DFT study on some polythiophenes containing benzo[d]thiazole and benzo[d]oxazole: structure and band gap

The content of this paper focuses/shed light on the effects of X (X = S in P1 and X = O in P2) in C11H7NSX and R (R = H in P3, R = OCH3 in P4, and R = Cl in P5) in C18H9ON2S2-R on structural features and band gaps of the polythiophenes containing benzo[d]thiazole and benzo[d]oxazole by the Density F...

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Main Authors: Trung Vu Quoc, Dai Do Ba, Duong Tran Thi Thuy, Linh Nguyen Ngoc, Chinh Nguyen Thuy, Huong Vu Thi, Linh Duong Khanh, Oanh Doan Thi Yen, Hoang Thai, Van Cao Long, Stefan Talu, Dung Nguyen Trong
Format: Article
Language:English
Published: Taylor & Francis Group 2021-01-01
Series:Designed Monomers and Polymers
Subjects:
dft
Online Access:http://dx.doi.org/10.1080/15685551.2021.1971376
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spelling doaj-7d8c70a9d8514b4e9e8643bb67f4d03a2021-09-20T13:59:57ZengTaylor & Francis GroupDesigned Monomers and Polymers1385-772X1568-55512021-01-0124127428410.1080/15685551.2021.19713761971376DFT study on some polythiophenes containing benzo[d]thiazole and benzo[d]oxazole: structure and band gapTrung Vu Quoc0Dai Do Ba1Duong Tran Thi Thuy2Linh Nguyen Ngoc3Chinh Nguyen Thuy4Huong Vu Thi5Linh Duong Khanh6Oanh Doan Thi Yen7Hoang Thai8Van Cao Long9Stefan Talu10Dung Nguyen Trong11Faculty of Chemistry, Hanoi National University of Education, Cau Giay, HanoiNguyen Trai High School, Ba Dinh, Hanoi, VietnamBien Hoa Gifted High School, Phu Ly City, Ha Nam Province, VietnamFaculty of Training Bachelor of Practice, Thanh Do University, Kim Chung, Hoai Duc, Hanoi VietnamInstitute for Tropical Technology, Vietnam Academy of Science and Technology, Cau Giay, Hanoi, VietnamFaculty of Chemistry, Hanoi National University of Education, Cau Giay, HanoiFaculty of Chemistry, Hanoi National University of Education, Cau Giay, HanoiPublishing House for Science and Technology, Vietnam Academy of Science and Technology, Cau Giay, Hanoi, VietnamInstitute for Tropical Technology, Vietnam Academy of Science and Technology, Cau Giay, Hanoi, VietnamInstitute of Physics, University of Zielona Góra, Zielona Góra, PolandTechnical University of Cluj-Napoca, The Directorate of Research, Development and Innovation Management (DMCDI), Cluj county, RomaniaInstitute of Physics, University of Zielona Góra, Zielona Góra, PolandThe content of this paper focuses/shed light on the effects of X (X = S in P1 and X = O in P2) in C11H7NSX and R (R = H in P3, R = OCH3 in P4, and R = Cl in P5) in C18H9ON2S2-R on structural features and band gaps of the polythiophenes containing benzo[d]thiazole and benzo[d]oxazole by the Density Function Theory (DFT) method/calculation. The structural features including the electronic structure lattice constant (a), shape, total energy (Etot) per cell, and link length (r), are measured via band gap (Eg) prediction with the package of country density (PDOS) and total country density (DOS) of material studio software. The results obtained showed that the link angle and the link length between atoms were not changed significantly while the Etot was decreased from Etot = – 1904 eV (in P1) to Etot = – 2548 eV (in P2) when replacing O with S; and the Etot of P3 was decreased from Etot = – 3348 eV (in P3) when replacing OCH3, Cl on H of P3 corresponding to Etot = – 3575 eV (P4), – 4264 eV (P5). Similarly, when replacing O in P1 with – S to form P2, the Eg of P1 was dropped from Eg = 0.621 eV to Eg = 0.239 eV for P2. The Eg of P3, P4, and P5 is Eg = 0.006 eV, 0.064 eV, and 0.0645 eV, respectively. When a benzo[d]thiazole was added in P1 (changing into P3), the Eg was extremely strongly decreased, nearly 100 times (from Eg = 0.621 eV to Eg = 0.006 eV). The obtained results serve as a basis for future experimental work and used to fabricate smart electronic device.http://dx.doi.org/10.1080/15685551.2021.1971376polythiopheneband gapdftbenzo[d]thiazolebenzo[d]oxazole
collection DOAJ
language English
format Article
sources DOAJ
author Trung Vu Quoc
Dai Do Ba
Duong Tran Thi Thuy
Linh Nguyen Ngoc
Chinh Nguyen Thuy
Huong Vu Thi
Linh Duong Khanh
Oanh Doan Thi Yen
Hoang Thai
Van Cao Long
Stefan Talu
Dung Nguyen Trong
spellingShingle Trung Vu Quoc
Dai Do Ba
Duong Tran Thi Thuy
Linh Nguyen Ngoc
Chinh Nguyen Thuy
Huong Vu Thi
Linh Duong Khanh
Oanh Doan Thi Yen
Hoang Thai
Van Cao Long
Stefan Talu
Dung Nguyen Trong
DFT study on some polythiophenes containing benzo[d]thiazole and benzo[d]oxazole: structure and band gap
Designed Monomers and Polymers
polythiophene
band gap
dft
benzo[d]thiazole
benzo[d]oxazole
author_facet Trung Vu Quoc
Dai Do Ba
Duong Tran Thi Thuy
Linh Nguyen Ngoc
Chinh Nguyen Thuy
Huong Vu Thi
Linh Duong Khanh
Oanh Doan Thi Yen
Hoang Thai
Van Cao Long
Stefan Talu
Dung Nguyen Trong
author_sort Trung Vu Quoc
title DFT study on some polythiophenes containing benzo[d]thiazole and benzo[d]oxazole: structure and band gap
title_short DFT study on some polythiophenes containing benzo[d]thiazole and benzo[d]oxazole: structure and band gap
title_full DFT study on some polythiophenes containing benzo[d]thiazole and benzo[d]oxazole: structure and band gap
title_fullStr DFT study on some polythiophenes containing benzo[d]thiazole and benzo[d]oxazole: structure and band gap
title_full_unstemmed DFT study on some polythiophenes containing benzo[d]thiazole and benzo[d]oxazole: structure and band gap
title_sort dft study on some polythiophenes containing benzo[d]thiazole and benzo[d]oxazole: structure and band gap
publisher Taylor & Francis Group
series Designed Monomers and Polymers
issn 1385-772X
1568-5551
publishDate 2021-01-01
description The content of this paper focuses/shed light on the effects of X (X = S in P1 and X = O in P2) in C11H7NSX and R (R = H in P3, R = OCH3 in P4, and R = Cl in P5) in C18H9ON2S2-R on structural features and band gaps of the polythiophenes containing benzo[d]thiazole and benzo[d]oxazole by the Density Function Theory (DFT) method/calculation. The structural features including the electronic structure lattice constant (a), shape, total energy (Etot) per cell, and link length (r), are measured via band gap (Eg) prediction with the package of country density (PDOS) and total country density (DOS) of material studio software. The results obtained showed that the link angle and the link length between atoms were not changed significantly while the Etot was decreased from Etot = – 1904 eV (in P1) to Etot = – 2548 eV (in P2) when replacing O with S; and the Etot of P3 was decreased from Etot = – 3348 eV (in P3) when replacing OCH3, Cl on H of P3 corresponding to Etot = – 3575 eV (P4), – 4264 eV (P5). Similarly, when replacing O in P1 with – S to form P2, the Eg of P1 was dropped from Eg = 0.621 eV to Eg = 0.239 eV for P2. The Eg of P3, P4, and P5 is Eg = 0.006 eV, 0.064 eV, and 0.0645 eV, respectively. When a benzo[d]thiazole was added in P1 (changing into P3), the Eg was extremely strongly decreased, nearly 100 times (from Eg = 0.621 eV to Eg = 0.006 eV). The obtained results serve as a basis for future experimental work and used to fabricate smart electronic device.
topic polythiophene
band gap
dft
benzo[d]thiazole
benzo[d]oxazole
url http://dx.doi.org/10.1080/15685551.2021.1971376
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