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

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

doi:10.1080/15685551.2021.1971376

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

Des Monomers Polym. 2021 Sep 6;24(1):274-284. doi: 10.1080/15685551.2021.1971376. eCollection 2021.

Authors

Trung Vu Quoc¹, Dai Do Ba², Duong Tran Thi Thuy³, Linh Nguyen Ngoc⁴, Chinh Nguyen Thuy^{5

6}, Huong Vu Thi¹, Linh Duong Khanh¹, Oanh Doan Thi Yen⁷, Hoang Thai^{5

6}, Van Cao Long⁸, Stefan Talu⁹, Dung Nguyen Trong^{8

10}

Affiliations

¹ Faculty of Chemistry, Hanoi National University of Education, Cau Giay, Hanoi.
² Nguyen Trai High School, Ba Dinh, Hanoi, Vietnam.
³ Bien Hoa Gifted High School, Phu Ly City, Ha Nam Province, Vietnam.
⁴ Faculty of Training Bachelor of Practice, Thanh Do University, Kim Chung, Hoai Duc, Hanoi Vietnam.
⁵ Institute for Tropical Technology, Vietnam Academy of Science and Technology, Cau Giay, Hanoi, Vietnam.
⁶ Graduate University of Science and Technology, Vietnam Academy of Science and Technology, Cau Giay, Hanoi, Vietnam.
⁷ Publishing House for Science and Technology, Vietnam Academy of Science and Technology, Cau Giay, Hanoi, Vietnam.
⁸ Institute of Physics, University of Zielona Góra, Zielona Góra, Poland.
⁹ Technical University of Cluj-Napoca, The Directorate of Research, Development and Innovation Management (DMCDI), Cluj county, Romania.
¹⁰ Faculty of Physics, Hanoi National University of Education, Cau Giay, Hanoi, Vietnam.

Abstract

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 (E_tot) per cell, and link length (r), are measured via band gap (E_g) 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 E_tot was decreased from E_tot = - 1904 eV (in P1) to E_tot = - 2548 eV (in P2) when replacing O with S; and the E_tot of P3 was decreased from E_tot = - 3348 eV (in P3) when replacing OCH₃, Cl on H of P3 corresponding to E_tot = - 3575 eV (P4), - 4264 eV (P5). Similarly, when replacing O in P1 with - S to form P2, the E_g of P1 was dropped from E_g = 0.621 eV to E_g = 0.239 eV for P2. The E_g of P3, P4, and P5 is E_g = 0.006 eV, 0.064 eV, and 0.0645 eV, respectively. When a benzo[d]thiazole was added in P1 (changing into P3), the E_g was extremely strongly decreased, nearly 100 times (from E_g = 0.621 eV to E_g = 0.006 eV). The obtained results serve as a basis for future experimental work and used to fabricate smart electronic device.

Keywords: DFT; Polythiophene; band gap; benzo[d]oxazole; benzo[d]thiazole.