مهندسی متالورژی

مهندسی متالورژی

بررسی نظری خواص ساختاری و ترموالکتریکی ترکیب کلکوژنیدی Ag2SiS3

نوع مقاله : مقاله پژوهشی

نویسندگان
مریم عزیزی 1
حمدا... صالحی 2
1 گروه فیزیک ، دانشکده علوم ، دانشگاه شهید چمران اهواز، اهواز،ایران
2 گروه فیزیک دانشگاه شهید چمران اهواز
10.22076/me.2025.2018726.1396
چکیده
با توجه به علاقه روز افزون به خواص ترموالکتریکی مواد و یافتن مواد جدیدی که دارای کاربرد ترموالکتریک می-باشند در این کار به بررسی خواص ساختاری و ترموالکتریکی ترکیب Ag2SiS3 با ساختار کریستالی مونوکلینیک با استفاده از نظریه تابعی چگالی در تقریب lda با روش شبه پتانسیل پرداخته شده است که در بررسی ساختار نواری مقدار گاف نواری در تقریب eV 21/1LDA= ، eV 42/1LDA+U= و eV37/2HSE= به دست آمد که دارای تطبیق خوبی با کار دیگران است و دارای گاف نواری غیر‌مستقیم بین دونقطۀ Γ و E می‌باشد. همچنین به بررسی خواص ترموالکتریکی ترکیب Ag2SiS 3 پرداخته شد که مقدار ضریب عملکرد 1ZT= به دست آمده است که از نتایج اندازه‌گیری شده، مشخص شد که اعمال هابارد و تابع هیبریدی HSE تأثیری که بتوان در نظر گرفت را بر مقدار ضریب عملکرد نداشته است، اما بر دیگر خواص ترکیب مانند رسانندگی حرارتی و رسانندگی الکتریکی تأثیر گذار بوده و ترکیب Ag2SiS3 یک ترکیب مناسب برای کاربردهای ترموالکتریکی است
کلیدواژه‌ها
DFT
کلکوژنید
رسانندگی حرارتی
رسانندگی گرمایی
ضریب سیبک
ضریب عملکرد

عنوان مقاله English

Theoretical investigation of structural and thermoelectric properties of Ag2SiS3 chalcogenide compound

نویسندگان English

maryam azizi 1
Hamdollah salehi 2
1 department of physics. faculty of science . shahid chamran university of ahvaz,. ahvaz. iran
2 Department of physics
چکیده English

Due to the increasing interest in the thermoelectric properties of materials and finding new materials that have thermoelectric applications, In this work, the structural and thermoelectric properties of Ag2SiS3 compounds with monoclinic crystal structures have been investigated using density functional theory in the LDA approximation with the quasi-potential method. In the investigation of the band structure, the value of the band gap was obtained in the approximation of LDA=1.21 eV, LDA+U=1.42 eV and HSE=2.26 eV electron volts, which is in good agreement with the work of others and has an indirect band gap between the Γ and E dots. The thermoelectric properties of the Ag2SiS3 compound were also investigated, and the value of the figure of merit ZT=1 was obtained from the measured results. It was found that the application of Hubbard and the HSE hybrid function did not have a significant effect on the value of the figure of merit, but it affected other compound properties such as thermal conductivity and electrical conductivity. The Ag2SiS3 compound is a suitable compound for thermoelectric applications.

کلیدواژه‌ها English

DFT
Chalcogenide
thermal conductivity
electrical conductivity
seebeck coefficient
figure of merit
1. Heremans JP, Jovovic V, Toberer ES, Saramat A, Kurosaki K, Charoenphakdee A, et al., "Enhancement of thermoelectric efficiency in PbTe by distortion of the electronic density of states." Science, 321(5888), pp. 554-7, 2008.
2. Zheng Z-H, Shi X-L, Ao D-W, Liu W-D, Li M, Kou L-Z, et al., "Harvesting waste heat with flexible Bi2Te3 thermoelectric thin film." Nature Sustainability, 6(2), pp. 180-91, 2023.
3. Ohta M, Biswas K, Lo SH, He J, Chung DY, Dravid VP, Kanatzidis MG, "Enhancement of thermoelectric figure of merit by the insertion of MgTe nanostructures in p‐type PbTe doped with Na2Te." Advanced Energy Materials, 2(9), pp. 1117-23, 2012.
4. Zhang Y, Li Z, Singh S, Nozariasbmarz A, Li W, Genç A, et al., "Defect‐Engineering‐Stabilized AgSbTe2 with High Thermoelectric Performance." Advanced Materials, 35(11), pp. 2208994, 2023.
5. Eggleton BJ, Luther-Davies B, Richardson K, "Chalcogenide photonics." Nature photonics, 5(3), pp. 141-8, 2011.
6. Oh SJ, Berry NE, Choi J-H, Gaulding EA, Paik T, Hong S-H, et al., "Stoichiometric control of lead chalcogenide nanocrystal solids to enhance their electronic and optoelectronic device performance." ACS nano, 7(3), pp. 2413-21, 2013.
7. Ahluwalia GK. Applications of chalcogenides: S, Se, and Te: Springer; 2016.
8 Han J, Wu S, Huang C, Kan E, "Manipulate Electronic and Magnetic Properties of Two-Dimensional Manganese Chalcogenides via Hydrogenation." The Journal of Physical Chemistry C, 127(37), pp. 18662-8, 2023.
9. Mishra P, Singh D, Sonvane Y, Ahuja R, "Two-dimensional boron monochalcogenide monolayer for thermoelectric material." Sustainable Energy & Fuels, 4(5), pp. 2363-9, 2020.
10. Devika R, Vengatesh P, Shyju T, "Review on ternary chalcogenides: Potential photoabsorbers." Materials Today: Proceedings, pp. 20-23.
11. Cheng K, Hu W, Guo X, Wu L, Guo S, Su Y, "Electronic structures and photovoltaic applications of vdW heterostructures based on Janus group-IV monochalcogenides: insights from first-principles calculations." Physical Chemistry Chemical Physics, 25 (7),  pp. 5663-72, 2023.
12. Yang R, Fan Y, Zhang Y, Mei L, Zhu R, Qin J, et al., "2D transition metal dichalcogenides for photocatalysis." Angewandte Chemie International Edition, 62(13), pp. e202218016, 2023.
13. Ojo OP, Ma L, Gunatilleke WD, May AF, Woods LM, Nolas GS, "Electronic and Thermal Properties of the Cation Substitution-Derived Quaternary Chalcogenide CuInSnSe4." Inorganic Chemistry, 2023.
14. Rudysh MY, Shchepanskyi P, Fedorchuk A, Brik M, Ma C-G, Myronchuk G, Piasecki M, "First-principles analysis of physical properties anisotropy for the Ag2SiS3 chalcogenide semiconductor." Journal of Alloys and Compounds, 826, pp. 154232, 2020.
15. Dávila R, Fernández B. Electrical and optical properties of Ag2SnSe3 and Ag2SnTe3.  Ternary and Multinary Compounds: CRC Press; 2020. p. 531-4.
16. Ávila-Godoy R, Acosta-Najarro D, Camargo-E G, Magaña-Zavala C, Nieves L, Paredes-Dugarte S, Hidalgo-Prada B, "Structural Characterization of the Layered Compound Ag2SnSe3 from Scanning and Transmission Electron Microscopy and Synchrotron Powder Diffraction." Acta Microscopica, 27(2), pp. 76-82, 2018.
17. Nagaoka A, Yoshino K, Kakimoto K, Nishioka K, "Phase diagram of the Ag2SnS3–ZnS pseudobinary system for Ag2ZnSnS4 crystal growth." Journal of Crystal Growth, 55 (5), pp. 125967, 2021.
18. Mammadov SH, Ismailova R, Maharramova L, editors. phase diagram of the Ag3SbS3-Ag2SnS3 SYSTEM. European journal of science archives conferences series/Konferenzreihe der europäischen Zeitschrift für Wissenschaftsarchive; 2022.
19. Xiong Q, Xie D, Wang H, Wei Y, Wang G, Wang G, et al., "Colloidal synthesis of diamond-like compound Cu2SnTe3 and thermoelectric properties of (Cu0.96InTe2)1− x (Cu2SnTe3)x solid solutions." Chemical Engineering Journal, 422, pp. 129985, 2021.
20. Lohani K, Nautiyal H, Ataollahi N, Maji K, Guilmeau E, Scardi P, "Effects of grain size on the thermoelectric properties of Cu2SnS3: an experimental and first-principles study." ACS Applied Energy Materials, 4(11), pp. 12604-12, 2021.
21. Koskela KM, Mora Perez C, Eremin DB, Evans JM, Strumolo MJ, Lewis NS, et al., "Polymorphic Control of Solution-Processed Cu2SnS3 Films with Thiol–Amine Ink Formulation." Chemistry of Materials, 34(19), pp. 8654-63, 2022.
22. Marcano G, Fernández B, Bracho D, Mora A. Transport Properties in Cu2SnSe3 and Cu2SnTe3.  Ternary and Multinary Compounds: CRC Press; 2020. p. 579-82.
23. Ming H, Zhu G, Zhu C, Qin X, Chen T, Zhang J, et al., "Boosting thermoelectric performance of Cu2SnSe3 via comprehensive band structure regulation and intensified phonon scattering by multidimensional defects." ACS nano, 15(6), pp. 10532-41, 2021.
24. Reddy VRM, Pallavolu MR, Guddeti PR, Gedi S, Reddy KKYB, Pejjai B, et al., "Review on Cu2SnS3, Cu3SnS4, and Cu4SnS4 thin films and their photovoltaic performance." Journal of Industrial and Engineering Chemistry, 76, pp. 39-74, 2019.
25. Kim Y, Choi I-H, "Pressure-dependent Raman spectra of Cu2GeS3 and Cu2SnS3." Journal of Alloys and Compounds, 770, pp. 959-63, 2019.
26. Shigemi A, Maeda T, Wada T, "First‐principles calculation of Cu2SnS3 and related compounds." physica status solidi (b), 252(6), pp. 1230-4, 2015.
27. Ranjan P, Balasubramanian K, Chakraborty T, "DFT Investigation of Structural and Optoelectronic Properties of Glassy Chalcogenide CuXY2 (X= Sb, Bi; Y= S, Se, Te) Molecules." Journal of Physics D: Applied Physics, pp., 2023.
28. Li C, Lin Z, Kang L, Lin Z, Huang H, Yao J, Wu Y, "Sn2SiS4, synthesis, structure, optical and electronic properties." Optical Materials, 47, pp. 379-85, 2015.
29. Aruga A, Okamoto Y, "Structure and photoacoustic spectra of Ag-doped Cu2SiS3 particles." Japanese journal of applied physics, 45(5S), pp. 4616, 2006.
30. Giannozzi P, Baroni S, Bonini N, Calandra M, Car R, Cavazzoni C, et al., "QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials." Journal of physics: Condensed matter, 21(39), pp. 395502, 2009.
31. Блецкан Д, Вакульчак В, Лукач А, Студеняк И, "Электронная структура Ag2SiS3." Науковий вісник Ужгородського університету Серія: Фізика, (39), pp. 12-22, 2016.
32. Scheidemantel T, Ambrosch-Draxl C, Thonhauser T, Badding J, Sofo JO, "Transport coefficients from first-principles calculations." Physical Review B, 68(12), pp. 125210, 2003.
33. Bilal M, Shafiq M, Khan B, Aliabad HR, Asadabadi SJ, Ahmad R, Ahmad I, "Antiperovskite compounds SbNSr3 and BiNSr3: Potential candidates for thermoelectric renewable energy generators." Physics Letters A, 379(3), pp. 206-10, 2015.
34. Madsen GK, Singh DJ, "BoltzTraP. A code for calculating band-structure dependent quantities." Computer Physics Communications, 175(1), pp. 67-71, 2006.
35. Srivastava A, Sarkar P, Tripathy S, Lenka T, Menon P, Lin F, Aberle A, "Structural, electronic and optical properties of Ag2MgSn (S/Se) 4 quaternary chalcogenides as solar cell absorber layer: an Ab-initio study." Solar Energy, 209, pp. 206-13, 2020.
36. Zhbankov O, Fedorchuk A, Kityk I, Olekseyuk I, Parasyuk O, "Crystal structure of the Ag2SiS3 compound." Journal of alloys and compounds, 509(12), pp. 4372-4, 2011.
37. Wolf M, Hinterding R, Feldhoff A, "High power factor vs. high zT—A review of thermoelectric materials for high-temperature application." Entropy, 21(11), pp. 1058, 2019.
38. Su X, Hao S, Bailey TP, Wang S, Hadar I, Tan G, et al., "Weak electron phonon coupling and deep level impurity for high thermoelectric performance Pb1− xGaxTe." Advanced Energy Materials, 8(21), pp. 1800659, 2018.

  • تاریخ دریافت 04 دی 1402
  • تاریخ بازنگری 09 مهر 1403
  • تاریخ پذیرش 04 مهر 1404