Please use this identifier to cite or link to this item: http://ena.lp.edu.ua:8080/handle/ntb/56085
Title: Quantum-chemical modeling of the chemistry process of the zinc sulfide and zinc selenide films synthesis
Other Titles: Квантово-хімічне моделювання хімізму процесу синтезу плівок цинку сульфіду та цинку селеніду
Authors: Созанський, М. А.
Стаднік, В. Є.
Шаповал, П. Й.
Курило, О. П.
Гумінілович, Р. Р.
Sozanskyi, M.
Stadnik, V.
Shapoval, P.
Kurylo, O.
Guminilovych, R.
Affiliation: Національний університет “Львівська політехніка”
Lviv Polytechnic National University
Bibliographic description (Ukraine): Quantum-chemical modeling of the chemistry process of the zinc sulfide and zinc selenide films synthesis / M. Sozanskyi, V. Stadnik, P. Shapoval, O. Kurylo, R. Guminilovych // Chemistry, Technology and Application of Substances. — Lviv : Lviv Politechnic Publishing House, 2020. — Том 3. — № 1. — С. 14–21.
Bibliographic description (International): Quantum-chemical modeling of the chemistry process of the zinc sulfide and zinc selenide films synthesis / M. Sozanskyi, V. Stadnik, P. Shapoval, O. Kurylo, R. Guminilovych // Chemistry, Technology and Application of Substances. — Lviv : Lviv Politechnic Publishing House, 2020. — Vol 3. — No 1. — P. 14–21.
Is part of: Chemistry, Technology and Application of Substances, 1 (3), 2020
Issue: 1
Issue Date: 24-Feb-2020
Publisher: Lviv Politechnic Publishing House
Place of the edition/event: Lviv
Lviv
DOI: doi.org/10.23939/ctas2020.01.014
Keywords: цинк сульфід
цинк селенід
тонкі плівки
квантово-хімічне моделювання
напівемпіричні методи
напівпровідники
zinc sulfide
zinc selenide
thin films
quantum-chemical modeling
semiempirical methods
semiconductors
Number of pages: 8
Page range: 14-21
Start page: 14
End page: 21
Abstract: Проведено квантово-хімічне моделювання процесу синтезу ZnS та ZnSe у водних розчинах. Змодельовано синтез ZnS утворенням проміжних комплексних форм Zn(II) з тринатрій цитратом, натрій гідроксидом та парою амоній гідроксиду з гідразин гідратом. Під час синтезу ZnSe використано лише натрій гідроксид. Встановлено, що цей процес проходить через декілька проміжних стадій з утворенням перехідних реакційноздатних комплексів. На основі отриманих даних побудовано енергетичні діаграми стадій та здійснено порівняння процесів синтезу ZnS і ZnSe з різними комплексоутворювальними реагентами. Методом хімічного синтезу отримано плівки ZnS та ZnSe з водного розчину солі цинку, комплексоутворювального та халькогенізуючого реагентів. Рентгенофазовим аналізом підтверджено утворення цільових сполук, а також формування ZnO під час синтезу плівок ZnS з використанням амоній гідроксиду і гідразин гідрату.
The quantum-chemical modeling of the synthesis process chemistry of ZnS and ZnSe in aqueos solutions was carried out.For modeling the simulation of ZnS synthesis was made through the formation of Zn(II) complex forms with the trisodium citrate, sodium hydroxide and the pair of ammonium hydroxide with hydrazine hydrate. For the synthesis of ZnSe was used only sodium hydroxide.It was established that this process passes through several intermediate stages with the transitional reactive complexes formation. On the basis of obtained data, the energy stages diagrams are constructed and the comparison of ZnS and ZnSe synthesis processes with various complexing agents is presented.The ZnS and ZnSe filmswere obtained by chemical synthesis method from an aqueous solution of zinc salt, complexing and chalcogenizing agents. X-ray phase analysis confirmed the formation of desired compounds, as well as the formation of ZnO in the case of ammonium hydroxide – hydrazine hydrate usage at the synthesis of ZnS films.
URI: http://ena.lp.edu.ua:8080/handle/ntb/56085
Copyright owner: © Національний університет “Львівська політехніка”, 2020
URL for reference material: http://openmopac.net/MOPAC2012.html
https://winmostar.com/
http://openmopac.net/PM7_accuracy/PM7_accuracy.html
References (Ukraine): 1. Thiel, W. (2014). Semiempirical quantum-chemical methods. WIREs Computational Molecular Science, 4(2),145–157. doi:10.1002/wcms.1161
2. Bertoli, A. C., Carvalho, R., Freitas, M. P., Ramalho, T. C., Mancini, D. T., Oliveira, M. C., Varennes A., & Dias, A. (2015). Theoretical and experimental investigation of complex structures citrate of zinc (II). Inorganica Chimica Acta, 425, 164–168. doi:10.1016/j.ica.2014.10.025
3. Bertoli, A. C., Carvalho, R., Freitas, M. P., Ramalho, T. C., Mancini, D. T., Oliveira, M. C., Varennes A., & Dias, A. (2015). Theoretical spectroscopic studies and identification of metal-citrate (Cd and Pb) complexes by ESI-MS in aqueous solution. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 137, 271–280. doi: 10.1016/j.saa.2014.08.053
4. Markov, V., Maskayeva, L., & Ivanov, P. (2006). Gidrokhimicheskoye osazhdeniye plenok sul’fidov metallov: modelirovaniye i yeksperiment. Yekaterinburg: UrO RAN.
5. Berg, L., Meshchenko, K., & Bogomolov, YU. (1970). Vybor optimal’nykh usloviy osazhdeniya plenok sul’fida svintsa. Neorganicheskiye materialy, 6(7), 1337–1338.
6. Markov, V, & Maskayeva, L. (2005). Raschet usloviy obrazovaniya tverdoy fazy khal’kogenidov metallov pri gidrokhimicheskom osazhdenii. Yekaterinburg: GOUVPO UGTU−UPI.
7. Jalilehvand, F., Amini, Z., & Parmar, K. (2012). Cadmium(II) Complex Formation with Selenourea and Thiourea in Solution: An XAS and 113Cd NMR Study. Inorganic Chemistry, 51(20), 10619–10630. doi:10.1021/ic300852t
8. Bochkarev, V., Soroka, L., Klimova, T., & Velikorechina, L. (2015). Modeling of Condensation Reaction of Aniline to Diphenylamine by PM7 Method. Procedia Chemistry, 15, 320–325. doi:10.1016/j.proche.2015.10.051
9. Stewart, J. (2012). MOPAC2012 Home Page. Retrieved from http://openmopac.net/MOPAC2012.html
10. Senda, N. (2018). Winmostar – Structure modeler and visualizer for free Chemistry simulations. Retrieved from https://winmostar.com/
11. Shapoval, P., Sozanskyi, M., Yatchyshyn, I., Kulyk, B., Shpotyuk, M., & Gladyshevskii, R. (2016). The Effect of Different Complexing Agents on the Properties of Zinc Sulfide Thin Films Deposited from Aqueous Solutions. Chemistry & Chemical Technology, 10(3), 317–323. doi: 10.23939/chcht10.03.317
12. Sozans’kyy, M., Shapoval, P., Chaykivs’ka, R., Stadnik, V., & Yatchyshyn, Y. (2016). Hidrokhimichnyy syntez tonkykh plivok tsynku selenidu (ZnSe) v prysutnosti natriyu hidroksydu ta yikhni vlastyvosti. Visnyk Natsional’noho universytetu “L’vivs’ka politekhnika”. Seriya: Khimiya, tekhnolohiya rechovyn ta yikh zastosuvannya, 841, 36–42.
13. Sozanskyi, M., Chaykivska, R., Shapoval, P., Yatchyshyn, I., &Vytrykush, N. (2018). Influence of deposition duration on properties of ZnSe and ZnSxSe1-x films. Visnyk of the Lviv University. Series Chemistry, 59(1), 131. doi: 10.30970/vch.5901.131
14. Kraus, W., & Nolze, G. (1996). POWDER CELL – a program for the representation and manipulation of crystal structures and calculation of the resulting X-ray powder patterns. Journal of Applied Crystallography, 29(3), 301–303. doi:10.1107/s0021889895014920
15. Lur’ê, YU. YU. (1989). Spravochnik po analiticheskoy khimii. Moskva: Khimiya.
16. Accuracy of PM7. (2012). Retrieved from http://openmopac.net/PM7_accuracy/PM7_accuracy.html
17. Shapoval, P., Sozans’kyy, M., & Yatchyshyn, Y. (2015). Syntez I vlastyvosti plivok tsynksul’fidu (ZnS), otrymanykh z vykorystannyam kompleksoutvoryuvacha natriyhidroksydu. Visnyk Natsional’noho Universytetu “L’vivs’ka Politekhnika”. Seriya: Khimiya, tekhnolohiya rechovyn ta yikh zastosuvannya, 812, 43–47.
18. Sozanskyi, M., Shapoval, P., Yatchyshyn, I., Stadnik, V., & Gladyshevskii, R. (2015). Synthesis of ZnS thin films from aqueous caustic of trisodium citrate and their properties. Odes’Kyi Politechnichnyi Universytet. Pratsi, (3), 71–75. doi: 10.15276/opu.3.47.2015.17
19. Shapoval, P., Sozans’kyy, M., Yatchyshyn, Y. & Huminilovych R. (2014). Syntez plivok tsynk sul’fidu (ZnS) metodom khimichnoho poverkhnevoho osadzhennya. Visnyk Natsional’noho universytetu “L’vivs’ka politekhnika”. Seriya: Khimiya, tekhnolohiya rechovyn ta yikh zastosuvannya, 787, 31–35.
20. Lo, Y., Choubey, R., Yu, W., Hsu, W., & Lan, C. (2011). Shallow bath chemical deposition of CdS thin film. Thin Solid Films, 520(1), 217–223. doi: 10.1016/j.tsf.2011.07.035
21. Reddy, M. (2013). Properties of CdS Chemically Deposited thin films on the Effect of Ammonia Concentration. IOSR Journal of Applied Physics, 4(4), 01–07. doi: 10.9790/4861-0440107
References (International): 1. Thiel, W. (2014). Semiempirical quantum-chemical methods. WIREs Computational Molecular Science, 4(2),145–157. doi:10.1002/wcms.1161
2. Bertoli, A. C., Carvalho, R., Freitas, M. P., Ramalho, T. C., Mancini, D. T., Oliveira, M. C., Varennes A., & Dias, A. (2015). Theoretical and experimental investigation of complex structures citrate of zinc (II). Inorganica Chimica Acta, 425, 164–168. doi:10.1016/j.ica.2014.10.025
3. Bertoli, A. C., Carvalho, R., Freitas, M. P., Ramalho, T. C., Mancini, D. T., Oliveira, M. C., Varennes A., & Dias, A. (2015). Theoretical spectroscopic studies and identification of metal-citrate (Cd and Pb) complexes by ESI-MS in aqueous solution. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 137, 271–280. doi: 10.1016/j.saa.2014.08.053
4. Markov, V., Maskayeva, L., & Ivanov, P. (2006). Gidrokhimicheskoye osazhdeniye plenok sul’fidov metallov: modelirovaniye i yeksperiment. Yekaterinburg: UrO RAN.
5. Berg, L., Meshchenko, K., & Bogomolov, YU. (1970). Vybor optimal’nykh usloviy osazhdeniya plenok sul’fida svintsa. Neorganicheskiye materialy, 6(7), 1337–1338.
6. Markov, V, & Maskayeva, L. (2005). Raschet usloviy obrazovaniya tverdoy fazy khal’kogenidov metallov pri gidrokhimicheskom osazhdenii. Yekaterinburg: GOUVPO UGTU−UPI.
7. Jalilehvand, F., Amini, Z., & Parmar, K. (2012). Cadmium(II) Complex Formation with Selenourea and Thiourea in Solution: An XAS and 113Cd NMR Study. Inorganic Chemistry, 51(20), 10619–10630. doi:10.1021/ic300852t
8. Bochkarev, V., Soroka, L., Klimova, T., & Velikorechina, L. (2015). Modeling of Condensation Reaction of Aniline to Diphenylamine by PM7 Method. Procedia Chemistry, 15, 320–325. doi:10.1016/j.proche.2015.10.051
9. Stewart, J. (2012). MOPAC2012 Home Page. Retrieved from http://openmopac.net/MOPAC2012.html
10. Senda, N. (2018). Winmostar – Structure modeler and visualizer for free Chemistry simulations. Retrieved from https://winmostar.com/
11. Shapoval, P., Sozanskyi, M., Yatchyshyn, I., Kulyk, B., Shpotyuk, M., & Gladyshevskii, R. (2016). The Effect of Different Complexing Agents on the Properties of Zinc Sulfide Thin Films Deposited from Aqueous Solutions. Chemistry & Chemical Technology, 10(3), 317–323. doi: 10.23939/chcht10.03.317
12. Sozans’kyy, M., Shapoval, P., Chaykivs’ka, R., Stadnik, V., & Yatchyshyn, Y. (2016). Hidrokhimichnyy syntez tonkykh plivok tsynku selenidu (ZnSe) v prysutnosti natriyu hidroksydu ta yikhni vlastyvosti. Visnyk Natsional’noho universytetu "L’vivs’ka politekhnika". Seriya: Khimiya, tekhnolohiya rechovyn ta yikh zastosuvannya, 841, 36–42.
13. Sozanskyi, M., Chaykivska, R., Shapoval, P., Yatchyshyn, I., &Vytrykush, N. (2018). Influence of deposition duration on properties of ZnSe and ZnSxSe1-x films. Visnyk of the Lviv University. Series Chemistry, 59(1), 131. doi: 10.30970/vch.5901.131
14. Kraus, W., & Nolze, G. (1996). POWDER CELL – a program for the representation and manipulation of crystal structures and calculation of the resulting X-ray powder patterns. Journal of Applied Crystallography, 29(3), 301–303. doi:10.1107/s0021889895014920
15. Lur’ê, YU. YU. (1989). Spravochnik po analiticheskoy khimii. Moskva: Khimiya.
16. Accuracy of PM7. (2012). Retrieved from http://openmopac.net/PM7_accuracy/PM7_accuracy.html
17. Shapoval, P., Sozans’kyy, M., & Yatchyshyn, Y. (2015). Syntez I vlastyvosti plivok tsynksul’fidu (ZnS), otrymanykh z vykorystannyam kompleksoutvoryuvacha natriyhidroksydu. Visnyk Natsional’noho Universytetu "L’vivs’ka Politekhnika". Seriya: Khimiya, tekhnolohiya rechovyn ta yikh zastosuvannya, 812, 43–47.
18. Sozanskyi, M., Shapoval, P., Yatchyshyn, I., Stadnik, V., & Gladyshevskii, R. (2015). Synthesis of ZnS thin films from aqueous caustic of trisodium citrate and their properties. Odes’Kyi Politechnichnyi Universytet. Pratsi, (3), 71–75. doi: 10.15276/opu.3.47.2015.17
19. Shapoval, P., Sozans’kyy, M., Yatchyshyn, Y. & Huminilovych R. (2014). Syntez plivok tsynk sul’fidu (ZnS) metodom khimichnoho poverkhnevoho osadzhennya. Visnyk Natsional’noho universytetu "L’vivs’ka politekhnika". Seriya: Khimiya, tekhnolohiya rechovyn ta yikh zastosuvannya, 787, 31–35.
20. Lo, Y., Choubey, R., Yu, W., Hsu, W., & Lan, C. (2011). Shallow bath chemical deposition of CdS thin film. Thin Solid Films, 520(1), 217–223. doi: 10.1016/j.tsf.2011.07.035
21. Reddy, M. (2013). Properties of CdS Chemically Deposited thin films on the Effect of Ammonia Concentration. IOSR Journal of Applied Physics, 4(4), 01–07. doi: 10.9790/4861-0440107
Content type: Article
Appears in Collections:Chemistry, Technology and Application of Substances. – 2020. – Vol. 3, No. 1



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