مطالعة نظری اثر تعداد استخلاف ژرمانیم و سیلیکون در C20 کاسه‌ای بر خواص ترمو الکتریکی

نوع مقاله : مقاله پژوهشی کامل

نویسندگان

1 گروه شیمی، دانشکده علوم پایه، دانشگاه آزاد اسلامی واحد یادگار امام خمینی(ره) شهرری، تهران، ایران

2 گروه فیزیک، دانشکده علوم پایه، دانشگاه آزاد اسلامی واحد یادگار امام خمینی(ره) شهرری، تهران، ایران

10.22055/jrmbs.2020.15922

چکیده

امروزه با کاربرد گستردۀ مواد ترموالکتریک، توجه به مطالعۀ تئوریک خواص ترموالکتریکی اهمیت خاصی دارد. در این تحقیق با محاسبۀ ضریب سیبک Sو فاکتور شایستگیZ برای ساختارهای کاسه ای شکل(n=1-5) C20-nGen و C20-nSin، سامانۀ ترموالکتریکیِ مناسب، پیش بینی گردیده است. محاسبات به روش کوانتومی در سطح محاسباتیLSDA/6-31G، انجام شده است. در این ساختارها با افزایش دما ازk 278 تا 400k، ضریب سیبک در نیمرساناهای نوع p کاهش و در نیمرساناهای نوع n افزایش می یابد. بزرگترین فاکتور شایستگی با مقدار 78/1 برای C19Ge1 در دمایk 278 و برای C17Si3 در دمای 400k با مقدار 03/1 نتیجه شده است. بنابراین ساختار C19Ge1 به عنوان نیمرسانای نوع p و C17Si3 به عنوان نیمرسانای نوع n با اختلاف دمائی بزرگتر را می توان برای ساخت سامانۀ ترمو الکتریکی انتخاب نمود. ساختارهایِ C20-nGen با تعداد استخلافِ n=1,2,5 بعنوان هر دو نوع نیمرسانای n و p و ساختارهایِ C20-nSin با تعداد استخلاف n=3 وn=1,3 به ترتیب به عنوان نیمرسانای نوع n و نوع p، که فاکتور شایستگی بزرگتر از یک دارند، را می توان در ساخت سامانۀ ترموالکتریکی استفاده نمود.

کلیدواژه‌ها

موضوعات


عنوان مقاله [English]

The Theoretical Study of the Effect of Number of Substitution of Si and Ge in Bowl C20 on the Thermoelectric Properties

نویسندگان [English]

  • Farrokh Roya Nikmaram 1
  • Maryam Gholizadeh Arashti 2
1 Department of Chemistry, Faculty of Science,Yadegar-e-Imam Khomeini (RAH) Shahr-e-Rey Branch, Islamic Azad University, Tehran, Iran
2 Department of Physic, Faculty of Science, Yadegar-e-Imam Khomeini (RAH) Shahr-e- Rey Branch, Islamic Azad University, Tehran, Iran
چکیده [English]

Today there is a heightened interest in the field of theoretical study of thermoelectric properties due to widespread application of thermoelectric materials. In this research, the Seebeck coefficient (S) and Merit Factor (Z) are calculated for C20-nGen and C20-nSin (n=1-5) bowl structures and the most suitable thermoelectric systems are selected. The quantum calculations are done at the level of LSDA/6-31G of Density Functional Theory (DFT). As the temperature increases from 200k to 400k, the seebeck coefficients of these structures decrease for p-type semiconductors and increase for n-type semiconductors. The maximum values of merit factor are achieved for C19Ge1   equal to 1.78at 278k and for C17Si3 equal to 1.03 at 400k. Therefore, the structures of p-type of C19Ge1 and n-type of C17Si3 with more temperature difference are selected as the best thermoelectric systems. The structures of C20-nGen with n=1,2,5 as the both n-type and p-type semiconductors and C20-nSin with n=3 for n-type and also n=1,3 for p-type have Z>1 and are suitable for thermoelectric systems.

کلیدواژه‌ها [English]

  • Bowl Fullerene
  • Si
  • Ge
  • Quantum Calculations
  • Thermoelectric Properties
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