DETERMINATION OF THE BAND GAP AND URBACH ENERGY OF POLY(CARBAZOLE-9)METHYLTHIIRANE

Daniil Elagin; V M Misin; Alexander Maltsev; Ekaterina Sukhanova; Zakhar Popov

doi:10.55421/3034-4689_2026_29_8_10

DETERMINATION OF THE BAND GAP AND URBACH ENERGY OF POLY(CARBAZOLE-9)METHYLTHIIRANE

Published in Herald of Technological University · Volume 29, Issue 8, 2026 · Pages 10–15 · Rubric: 1. Chemistry

DOI: https://doi.org/10.55421/3034-4689_2026_29_8_10 · EDN: YXXCSF

Received: 26.06.2026 Accepted: 27.07.2026 Published: 28.08.2026

Authors

Daniil Elagin

V M Misin

Alexander Maltsev

Ekaterina Sukhanova

et al.

Zakhar Popov

Daniil Elagin

Academic degree: graduate student of chemical sciences

N. M. Emanuel Institute of Biochemical Physics, Russian Academy of Sciences Russian Federation · Moscow

V M Misin

Emanuel Institute of Biochemical Physics, Russian Academy of Sciences

Alexander Maltsev

Academic degree: candidate of chemical sciences

N. M. Emanuel Institute of Biochemical Physics, Russian Academy of Sciences Researcher · Russian Federation

Ekaterina Sukhanova

Academic degree: candidate of physical and mathematical sciences

N. M. Emanuel Institute of Biochemical Physics, Russian Academy of Sciences Senior Researcher · Russian Federation

Zakhar Popov

Academic degree: candidate of physical and mathematical sciences

N. M. Emanuel Institute of Biochemical Physics of the Russian Academy of Sciences Leading Researcher · Russian Federation

ABSTRACT

This article discusses the electronic absorption spectra of poly(carbazolyl-9)methylthiirane) and its monomer, (carbazolyl-9)methylthiirane, deposited on sapphire substrates. Electronic absorption spectra were obtained for solutions of carbazole, potassium carbazole, (carbazolyl-9)methyloxirane, (carbazolyl-9)methylthiirane, and poly(carbazolyl-9)methylthiirane. These spectra confirm that the addition of an allyl, oxirane, and thiirane radical to the nitrogen atom of the carbazole molecule sequentially shifts the absorption maxima to longer wavelengths. A comparison of the corresponding absorption spectra of (carbazolyl-9)methylthiirane) and poly(carbazolyl-9)methylthiirane solutions and films demonstrates the similarity of the polymer spectra compared to the monomer spectra, which may indicate the amorphous nature of the polymer film. Based on the absorption spectra, the band gap of the monomer and polymer films calculated using the Tauc rule is 3.44 and 3.51 eV, respectively, which allows them to be classified as semiconductors, on a par with GaN, SiC 4H, ZnS. A logarithmic dependence of the absorption coefficient on the radiation energy was constructed, and the slope of the linear section in the diagrams of the monomer and polymer was found. The reciprocal of the calculated slope is the Urbach energy of the monomer and polymer, which is equal to 0.87 and 0.38 eV, respectively. Using quantum mechanical calculations using the DFT method, the HOMO/LUMO energy levels of (carbazolyl-9)methylthiirane, its structural analog (carbazolyl-9)methyloxirane, their molecules with opened thiirane and oxirane rings, as well as their dimers were determined. The theoretically calculated band gap for the sulfur-containing molecule is in the range of 3.10-3.72 eV, while for the oxygen-containing structural analogue it is in the range of 4.41-4.67 eV. The results obtained using the DFT method are consistent with experimental data.

KEYWORDS

POLY(CARBAZOLE-9)METHYLTHIIRANE), TAUC DIAGRAM, URBACH ENERGY, BAND GAP, DFT

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GOST

Elagin D. I., Misin V. M., Maltsev A. A., Sukhanova E. V., Popov Z. I. DETERMINATION OF THE BAND GAP AND URBACH ENERGY OF POLY(CARBAZOLE-9)METHYLTHIIRANE // Herald of Technological University. 2026. no. 8. pp. 10-15. DOI: https://doi.org/10.55421/3034-4689_2026_29_8_10. EDN: YXXCSF. (Date of access 25.10.2026).

MLA

Daniil Elagin, Misin V. M., Maltsev A. A., Sukhanova E. V., Popov Z. I.. "DETERMINATION OF THE BAND GAP AND URBACH ENERGY OF POLY(CARBAZOLE-9)METHYLTHIIRANE." Herald of Technological University 29.8 (2026): 10-15. DOI: https://doi.org/10.55421/3034-4689_2026_29_8_10. EDN: YXXCSF.

APA

Elagin D. I., Misin V. M., Maltsev A. A., Sukhanova E. V., Popov Z. I. (2026). DETERMINATION OF THE BAND GAP AND URBACH ENERGY OF POLY(CARBAZOLE-9)METHYLTHIIRANE. Herald of Technological University, 29(8), 10-15. https://doi.org/10.55421/3034-4689_2026_29_8_10 EDN: YXXCSF.

Chicago

Daniil Elagin, Misin V. M., Maltsev A. A., Sukhanova E. V., Popov Z. I.. "DETERMINATION OF THE BAND GAP AND URBACH ENERGY OF POLY(CARBAZOLE-9)METHYLTHIIRANE." Herald of Technological University 29, no. 8 (2026): 10-15. https://doi.org/10.55421/3034-4689_2026_29_8_10. EDN: YXXCSF.

WIKI

{{cite journal | author = Elagin D. I., Misin V. M., Maltsev A. A., Sukhanova E. V., Popov Z. I. | title = DETERMINATION OF THE BAND GAP AND URBACH ENERGY OF POLY(CARBAZOLE-9)METHYLTHIIRANE | journal = Herald of Technological University | year = 2026 | volume = 29 | issue = 8 | pages = 10-15 | doi = 10.55421/3034-4689_2026_29_8_10 }} EDN: YXXCSF

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