بررسی خواص الکترونی نانوساختارهای n=1-5) C20-nGen , C20-nSin) به روش نظریۀ تابعی چگالی

نوع مقاله : مقاله پژوهشی کامل

نویسندگان

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

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

3 دانشکده علوم پایه، گروه شیمی، دانشگاه آزاد اسلامی واحد تهران شرق.، تهران، ایران

چکیده

در این تحقیق نانو ساختارهایC20 bowl ، (n=1-5) C20-nSin وn=1-5) ) C20-nGenاز نظر پایداری ترمودینامیکی، گاف انرژی، هدایت الکتریکی و کاربرد آنها در سلول خورشیدی به کمک نظریه تابعی چگالی در سطح محاسبات کوانتومیLSDA/6-31G در دمای اتاق مورد بررسی و مقایسه قرار گرفته اند. پایدارترین ساختارها در 300 کلوین، C17Si3 و C15Ge5 نتیجه شده اند. نتایج نشان میدهند که تعداد استخلاف سیلیکون و یا ژرمانیم تاثیر منظمی بر گاف انرژی ندارد اما منجر به کاهش قابل ملاحظة گاف انرژی در همه ساختارها و افزایش هدایت الکتریکی میشود. کمترین گاف انرژی و بیشترین هدایت الکتریکی در C17Ge3 و C16Si4 بدست آمده است. گاف سطح انرژی تراز هومو ی جزء دهندة الکترون و سطح انرژی تراز لوموی جزء پذیرندة الکترون، فاکتور مهمی در انتقال الکترون بین دو ساختار با پتانسیل کاربرد فتو ولتائیکی است. دو ساختار C17Si3 بعنوان پذیرنده الکترون و C15Ge5 بعنوان دهنده الکترون، با ماکزیمم مقدار ولتاژ(Voc) (93/1ولت)، میتوانند در ساخت سلول خورشیدی بکار روند.

کلیدواژه‌ها

عنوان مقاله [English]

Study of the Electronic Properties of C20-nSin and C20-nGen (n=1-5) nano structures by the approach of Density Functional Theory

نویسندگان [English]

  • Farrokh Roya Nikmaram 1
  • Maryam Gholizadeh Arashti 2
  • Sepideh Ketabi 3
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) Shahre Rey Branch, Islamic Azad University, Tehran, Iran
3 Department of Chemistry, East Tehran Branch, Islamic Azad University, Tehran, Iran.
چکیده [English]

In this research, the thermodynamic stability, Energy of Gap and Electrical conductivity of nano structures of C20 bowl, C20-nSin (n=1-5) and C20-nGen (n=1-5) were investigated at the level of Quantum calculations of LSDA/6-31G of Density Functional Theory (DFT) at the room temperature. We have studied the application of these structures in solar cells. The most stable structures are C15Ge5 and C17Si3 at 300 K. The results show that the substitutes decrease gap of energy and increase the electrical conductivity, but the number of Silicon or Germanium substitute does not have the regular effect on the gap of energy. The C17Ge3 and C16Si4 have the lowest gap of energy and also have more conductivity.
The gap of HOMO and LUMO energy levels of the electron donor and electron acceptor components is the most important factor for the electron transfer with photovoltaic application potential. The two structures of C17Si3 as electron acceptor and C15Ge5 as electron donor with the maximum voltage of 1.93 volt can be used in producing solar cell.

کلیدواژه‌ها [English]

  • Silicon Substitution
  • Germanium
  • Density functional theory
  • Energy Gap
  • C20 Bowl
  • Voc

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پژوهش سیستم های بس ذره ای
دوره 8، شماره 19
اسفند 1397
صفحه 206-217

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سابقه مقاله

  • تاریخ دریافت: 13 اسفند 1396
  • تاریخ بازنگری: 07 مهر 1397
  • تاریخ پذیرش: 09 مهر 1397

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