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بررسی خواص ساختاری و اپتیکی ترکیب نیمرسانای کلکوژنیدی Ag2SiS3 | ||
| فصلنامه علمی اپتوالکترونیک | ||
| مقاله 3، دوره 6، شماره 3 - شماره پیاپی 16، اردیبهشت 1403، صفحه 17-28 اصل مقاله (2.53 M) | ||
| نوع مقاله: پژوهشی | ||
| شناسه دیجیتال (DOI): 10.30473/jphys.2024.70377.1182 | ||
| نویسندگان | ||
| مریم عزیزی1؛ حمدالله صالحی* 2 | ||
| 1گروه فیزیک، دانشکدۀ علوم، دانشگاه شهید چمران اهواز، اهواز، ایران | ||
| 2استاد، گروه فیزیک، دانشکدۀ علوم، دانشگاه شهید چمران اهواز، اهواز، ایران. | ||
| چکیده | ||
| چکیده در این کار با استفاده از محاسبات نظری به بررسی خواص ساختاری و اپتیکی مانند ضریب شکست، ضریب خاموشی، ضریب جذب، ضریب بازتاب و رسانندگی اپتیکی ترکیب کلکوژنیدی Ag2SiS3 که دارای ساختار کریستالی مونوکلینیک میباشد، پرداخته میشود. در این کار از نظریۀ تابعی چگالی در تقریب LDA با روش شبهپتانسیل استفاده شده است که از نمودار چگالی حالتها مقدار گاف نواری را eV 2/1،eV 4/1 و eV 37/2 به ترتیب در تقریب LDA، LDA+U و HSE با شبهپتانسیل بار پایسته بدست آمد. همچنین مقدار مدول حجمی نیز بترتیب GPa 81 در LDA و GPa 4/79 در LDA+U و GPa 5/76 در HSE به دست آمده است. در نهایت به بررسی خواص اپتیکی مانند ضریب شکست، ضریب خاموشی، ضریب جذب ، ضریب بازتاب و رسانندگی اپتیکی پرداخته شد که از بررسی خواص اپتیکی مقدار گاف اپتیکی که از ضریب جذب بهدست میآید با مقدار گاف نواری انطباق خوبی دارد که مقدار ضرایب اپتیکی در راستاهای مختلف به دلیل ناهمسانگرد بودن ساختار، متفاوت است. مقدار گاف اپتیکی که از نمودار ضریب جذب خوانده شد در تقریب LDA، LDA+U و HSE به ترتیب eV 27/1 ، eV 4/1 و eV 37/2 به دست آمده از بررسیهای اپتیکی مشخص گردید این ترکیب دارای قابلیت خوبی برای کاربرد در سلول خورشیدی و مواد اپتوالکترونیک است. | ||
| کلیدواژهها | ||
| DFT؛ چگالی حالتها؛ مدول حجمی؛ کلکوژنید؛ خواص اپتیکی | ||
| عنوان مقاله [English] | ||
| Investigation of the Structural and Optical Properties of Ag2SiS3 Chalcogenide Semiconductor Compounds | ||
| نویسندگان [English] | ||
| maryam azizi1؛ hamdollah salehi2 | ||
| 1Department of Physics, Faculty of Science, Shahid Chamran University of Ahvaz, Ahvaz, Iran | ||
| 2Associate Professor, Department of Physics, Faculty of Science, Shahid Chamran University of Ahvaz, Ahvaz, Iran. | ||
| چکیده [English] | ||
| In this study, the structural and optical properties such as refractive index, extinction coefficient, absorption coefficient, reflection coefficient, and optical conductivity of the monoclinic crystalline structure compound Ag2SiS3 are investigated using theoretical calculations. The LDA approximation with the pseudo-potential method, and from the density of states diagram, the value of the band gap are 1.2 eV, 1.4 eV, and 2.37 eV, in the LDA and LDA+U and HSE approximations, respectively, were obtained with norm conserving pseudo-potential. Also, the calculated bulk modulus value were 81 GPa in LDA, 79.4 GPa in LDA+U, and 76.5 GPa in HSE approximation. Finally, the optical properties such as refractive index, extinction coefficient, absorption coefficient, reflection coefficient and optical conductivity were examined. From the examination of the optical properties, the optical gap value obtained from the absorption coefficient is in good agreement with the band gap value, which is Optical coefficients are different in different directions due to the anisotropy of the structure. The value of the optical gap that read from the absorption coefficient diagram in the approximation of LDA, LDA+U and HSE were 1.27 eV, 1.4 eV and 2.37 eV, respectively. Based on the optical investigations, this compound is useful in solar cells and optoelectronic materials. | ||
| کلیدواژهها [English] | ||
| DFT, Chalcogenide, Density of States, Bulk Modul, Optical Properties | ||
| مراجع | ||
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