Gomonnai O. Transformation of electron and phonon states in TlInS2-type crystals in the range of phase transitions and upon confinement

Українська версія

Thesis for the degree of Doctor of Science (DSc)

State registration number

0525U000029

Thesis Registration Form

0525U000029.pdf

Applicant for

Specialization

  • 01.04.10 - Фізика напівпровідників і діелектриків

13-02-2025

Specialized Academic Board

Д 61.051.01

Uzhhorod National University State Higher Educational Institution

Essay

The thesis is devoted to elucidation of the nature and specific features of physical processes in layered chalcogenide ferroelectrics of TlInS2 type in the region of phase transition as well as upon doping and spatial confinement and possibilities of formation of composites on their base. For this purpose density functional theory (DFT) calculations of physical characteristics of TlInS2 and TlIn(S0.75Se0.25)2 crystals and TlInS2 nanolayers were performed as well as experimental studies of optical (ellipsometry, Raman scattering, birefringence, angle of optical indicatrix rotation, absorption) and elastic properties of TlIn(S1 xSex)2 crystals. In the framework of ab initio approach, different approximations (DFT/PBE-D, DFT/LDA-D+U) were used to study the energy band structure, full and partial densities of electron states of TlInS2 and TlIn(S0.75Se0.25)2 crystals. The DFT/PBE-D+U approximations were used to calculate the real and imaginary parts of the dielectric function, spectral polarization dependences of absorption coefficients, reflection indices and extinction coefficients of TlInS2 and TlIn(S0.75Se0.25)2 crystals, for which a slight anisotropy was found. Based on the spectroscopic ellipsometry studies of TlIn(S1 xSex)2(0 < x ≤ 0.25) crystals in the 1–5 eV range in the temperature interval 133 K–300 K, isovalent substitution-related and temperature-related variations of spectral dependences of the real and imaginary parts of the dielectric function, refractive index end extinction coefficient are analysed. Based on Raman scattering studies of TlIn(S1 xSex)2 performed at lowest achieved phonon-phonon coupling (30 K), compositional behaviour of phonon mode frequencies, halfwidths, and integrated intensities in the 0 < х ≤ 0.25 range and their changes in the region of phase transitions are analyses. The T-x diagram of TlIn(S1 xSex)2 crystals (0 ≤ x ≤ 0.25) was established and the T-p diagram of the TlInS2 crystal was refined. Quantum-chemical calculations of electronic properties for TlInS2 nanolayers of various thickness are performed using Vienna Ab Initio Simulation Package code based on electronic density functional theory, Perdew-Burke-Ernzerhof exchange-correlation functional being used in the framework of the generalized gradient approximation. Conditions of crystallisation of TlInS2 and TlInSe2 in amorphous films and formation of TlInS2, SbSI and Sn2P2S6 nanocrystals of various morphology in composites based on As2S3 and TlInSe2 in As2Se3 glass as a result of laser radiation and/or thermal annealing were elucidated .

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Research papers

Gomonnai, O.O., Gordan, O., Guranich, P.P., Slivka, A.G., Gomonnai, A.V., Zahn, D.R.T. (2017). Temperature-dependent dielectric functions and interband critical points of sulfur-rich TlIn(S1-xSex)2 layered solid solution crystals. Applied Surface Science, 424 (3), 383-388. doi.org/10.1016/j.apsusc.2017.01.228.

Guranich, P.P., Rosul, R.R., Gomonnai, O.O., Slivka, A.G. Roman, I.Yu., Gomonnai, A.V. (2014). Ferroelastisity of TlInS2 crystal. Solid State Communication, 184, 21–24. doi.org/10.1016/j.ssc.2013.12.034.

Azhniuk, Yu.M., Villabona, A., Gomonnai, A.V., Rubish, V.M., Marjan, V.M., Gomonnai, O.O., Zahn, D.R.T. (2014). Raman and AFM studies of (As2S3)0.45(SbSI)0.55 thin films and bulk glass. Journal of Non-Crystalline Solids, 396-397, 36-40. doi.org/10.1016/j.jnoncrysol.2014.04.015.

Gomonnai, A.V., Petryshynets, I., Azhniuk, Yu.M., Gomonnai, O.O., Roman, I.Yu., Turok, I.I., Solomon, A.M., Rosul, R.R., Zahn, D.R.T. (2013). Growth and characterisation of sulphur-rich TlIn(S1–xSex)2 single crystals. Journal of Crystal Growth, 367 (1), P. 35-41. doi.org/10.1016/j.jcrysgro.2013.01.008.

Martynyuk-Lototska, I., Roman, I., Gomonnai, O., Kryvyy, T., Mys, O., Vlokh, R. (2018). Acoustic and elastic anisotropies of acoustooptic Tl3PSe4 crystals. Acta Acustica united with Acustica, 104 (6), 956-962. doi.org/10.3813/AAA.919261.

Azhniuk, Yu.M., Gomonnai, A.V., Rubish, V.M., Rigan, M.Yu., Solomon, A.M., Gomonnai, O.O., Guranich, O.G., Petryshynets, I., Zahn, D.R.T. (2013). In situ Raman observation of laser-induced formation of TlInSe2 crystallites in Tl–In–As–Se glass. Journal of Physics and Chemistry of Solids, 74 (10). 1452-1458. doi.org/10.1016/j.jpcs.2013.05.005).

Azhniuk, Yu.M., Gomonnai, A.V., Lopushansky, V.V., Gomonnai, O.O., Babuka, T., Loya, V.Y., Voynarovych, I.M. (2023). Laser-induced transformations in thermally evaporated thin TlInSe2 films studied by Raman spectroscopy. Ukrainian Journal of Physics, 68 (12), 816-821. doi.org/10.15407/ujpe68.12.816.

Babuka, T., Gomonnai, O., Glukhov, K.E., Kharkhalis, LYu., Gomonnai, A.V., Makowska-Janusik, M. (2022). The first principle study of substitutional impurities’ effect on elastic properties of TlInS2 layered crystal. Low Temperature Physics, 48 (1), 57-63. doi.org/10.1063/10.0008965.

Babuka, T., Gomonnai, O.O., Glukhov, K.E., Kharkhalis, L.Yu., Gomonnai, A.V., Makowska-Janusik, M. (2021). Theoretical and experimental studies of electronic and optical properties of layered TlIn(S0.75Se0.25)2 ferroelectric crystal . Integrated Ferroelectrics, 220, 18-29. doi.org/10.1080/10584587.2021.1921531.

Adamenko, D., Say, A., Martynyuk-Lototska, I., Mys, O., Kostyrko, M., Gomonnai, O.O., Gomonnai, A.V., Vlokh, R. (2020). (x, T)-phase diagram of TlIn(S1-xSex)2 solid solutions (x = 0, 0.02, 0.06, 0.10, 0.15 and 0.25). Temperature dependences of thermal expansion and optical anisotropy parameters. Phase Transitions, 93 (9), 935-944. doi.org/10.1080/01411594.2020.1813292.

Say, A., Martynyuk-Lototska, I., Mys, O., Adamenko, D., Kostyrko, M., Gomonnai, O., Vlokh, R. (2020). Temperature dependences of optical indicatrix and thermal expansion parameters of TlIn(S1–xSex)2 solid solutions (x = 0, 0.02 and 0.06). Ukrainian Journal of Physical Optics, 21 (2), 57-64. doi: 10.3116/16091833/21/2/57/2020.

Adamenko, D., Krupych, O., Kostyrko, M., Gomonnai, O., Gomonnai, A., Vlokh, R. (2020). Faraday effect in TlIn(S1–xSex)2 solid solutions (x = 0, 0.02, 0.06, 0.10, 0.15 and 0.25). Ukrainian Journal of Physical Optics, 21 (4), 178-183. doi: 10.3116/16091833/21/4/178/2020.

Babuka, T., Gomonnai, O.O., Glukhov, K.E., Kharkhalis, L.Yu., Sznajder, M., Zahn, D.R.T. (2019). Electronic and optical properties of the TlInS2 crystal: theoretical and experimental studies. Acta Physica Polonica A, 136 (4), 640-644. doi: 10.12693/APhysPolA.136.640.

Say, A., Adamenko, D., Gomonnai, O., Roman, I., Martynyuk-Lototska, I., Vlokh, R. (2019). Anisotropy of thermal expansion of TlGaSe2 crystals. Phase Transitions, 92 (9), 824-830. doi.org/10.1080/01411594.2019.1642475.

Guranich, P.P., Rosul, R.R., Gomonnai, O.O., Rubish, V.M., Gomonnai, A.V., Slivka, A.G., Huranych, P. (2019). Phase (x, T) and (p, T) diagrams of TlIn(S1-xSex)2 polycrystal in the compositional range 0≤ x ≤ 0.15. Phase Transitions, 92 (5), 508-516. doi.org/10.1080/01411594.2019.1597097.

Martynyuk-Lototska, I., Mys, O., Say, A., Trach, I., Adamenko, D., Gomonnai, O.O., Roman, I., Vlokh, R. (2019). Anisotropy of acoustic and thermal expansion properties of TlInSe2 crystals. Phase Transitions, 92 (1), 23-35. doi.org/10.1080/01411594.2018.1545227.

Gomonnai, O.O., Ludemann, M., Gomonnai, A.V., Roman, I.Yu., Slivka, A.G., Zahn, D.R.T. (2018). Low-temperature Raman studies of sulfur-rich TlIn(S1-xSex)2 single crystals. Vibrational Spectroscopy, 97, 114-118 doi.org/10.1016/j.vibspec. 2018.05.0.

Gomonnai, O., Gordan, O., Guranich, P., Huranich, P., Slivka, A., Gomonnai, A., Zahn, D.R.T. (2017). Spectroscopic ellipsometry studies and temperature behaviour of the dielectric function of TlInS2 single crystal. Journal of Nano- and Electronic Physics, 9 (5), No 05025 (6 pages). doi:10.21272/jnep.9(5).05025.

Gomonnai, O.O., Rosul, R.R., Guranich, P.P., Slivka, A.G., Roman, I.Yu., Rigan, M.Yu. (2012). Optical properties of TlInS2 layered crystal under pressure. High Pressure Research, 32 (1), 39-42. doi.org/10.1080/08957959.2011.635144.

Gomonnai, O.O., Ludemann, M., Gomonnai, A.V., Roman, I.Yu., Slivka, A.G., Zahn, D.R.T. (2019). Temperature dependence of Raman-active modes of TlIn(S0.95Se0.05)2 single crystals. Ukrainian Journal of Physics, 64 (2), 173-178. doi.org/10.15407/ujpe64.2.173.

Azhniuk, Yu.M., Gomonnai, A.V., Gomonnai, O.O., Hasynets, S.M., Kováč, F., Lopushansky, V.V., Petryshynets, I., Rubish, V.M., Zahn, D.R.T. (2015). Annealing-induced formation of Sn2P2S6 crystallites in As2S3-based glass matrix. Semiconductor Physics, Quantum Electronics & Optoelectronics, 18 (3), 248-254. doi: 10.15407/spqeo 18.03.248).

Гуранич, П.П., Росул, Р.Р., Гомоннай, О.О., Сливка, О.Г., Гомоннай, О.В., Роман, І.Ю. (2014). Піроелектричні властивості кристалів TlIn(S0.99Se0.01)2 при високих тисках. Науковий вісник Ужгородського університету. Серія Фізика, 35, 57-60. doi.org/10.24144/2415-8038.2014.35.57-60.

Гуранич, П.П., Росул, Р.Р., Гомоннай, О.О., Сливка, О.Г., Гомоннай, О.В., Роман, І.Ю. (2014). Доменна структура в кристалах TlInS2 при високих тисках. Науковий вісник Ужгородського університету. Серія Фізика, 36, 77-80. doi.org/10.24144/2415-8038.2014.36.77-80.

Rosul, R.R., Guranich, P.P., Gomonnai, O.O., Slivka, A.G., Rigan, M.Yu., Rubish, V.M., Guranich, O.G., Gomonnai, A.V. Dielectric properties of TlIn(S1-xSex)2 polycrystals near phase transitions. (2012). Semiconductor Physics, Quantum Electronics and Optoelectronics, 15 (1), 35-37. doi.org/10.15407/spqeo15.01

Росул, Р.Р., Гуранич, П.П., Гомоннай, О.О., Сливка, О.Г., Хмара, О.М., Гомоннай, О.В., Роман, І.Ю. (2012). Температурна та барична поведінка краю фундаментального поглинання монокристалів TlIn(S0.98Se0.02)2. Науковий вісник Ужгородського університету. Серія Фізика, 31, 23-28. doi.org/10.24144/2415-8038.2012.31.23-28).

Гомоннай, О.О., Гуранич, П.П., Росул, Р.Р., Сливка, О.Г., Роман, І.Ю., Риган, М.Ю. (2010). Оптичні властивості сегнетоелектриків TlInS2 в околі фазових переходів. Сенсорна електроніка і мікросистемні технології, 7 (3). 61-64. doi.org/10.18524/1815-7459.2010.3.114440.

Росул, Р.Р., Гуранич, П.П., Гомоннай, О.О., Риган, М.Ю., Рубіш, В.М., Сливка, О.Г. (2010). Діелектричні властивості полікристалів TlIn(S0.96Se0.04)2 при високих гідростатичних тисках. Науковий вісник Ужгородського університету. Серія Фізика, 28, 41-46.

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