بررسی و مقایسة خواص الکترونی و ترابردی پنتاسین و پرفلوروپنتاسین

پیله ور شهری, راحله; آدینه, زهرا

doi:10.22055/jrmbs.2019.14858

بررسی و مقایسة خواص الکترونی و ترابردی پنتاسین و پرفلوروپنتاسین

نوع مقاله : مقاله پژوهشی کامل

نویسندگان

¹ عضو هیئت علمی، گروه فیزیک، دانشگاه پیام نور، تهران، ایران

² گروه فیزیک، دانشگاه پیام نور، تهران، ایران

10.22055/jrmbs.2019.14858

چکیده

در این پژوهش خواص الکترونی و ترابردی برای دو مولکول پنتاسین و پرفلوروپنتاسین با استفاده از محاسبات اصول اولیه بر مبنای نظریۀ تابعی چگالی و تابع گرین غیر تعادلی انجام شد. نتایج نشان داد که جایگزینی فلوئور به جای هیدروژن در پنتاسین باعث کاهش گاف HOMO-LUMO در حدود 0.2 الکترون ولت می‌شود که قابل مقایسه با نتایج دیگران است. بیشترین مشارکت چگالی حالت‌ها حول انرژی فرمی برای هر دو مولکول مربوط به اربیتال p2 کربن است. محاسبات ترابرد الکترونی برای هر دو مولکول پنتاسین و پرفلوروپنتاسین در اتصال طلا(111)/مولکول/طلا(111) بررسی گردید و ضریب ترابرد الکترونی در بایاس بین صفر تا دو ولت و منحنی جریان ولتاژ برای هر دو مولکول محاسبه و مقایسه شد. ضریب ترابرد الکترونی برای هر دو سامانه، شامل قله‌های تشدیدی است که این قله‌ها عمدتاً مربوط به قله‌های HOMO و LUMO مولکول‌ها می‌باشد. میزان جریان به جز در محدودة کوچکی حول یک ولت، در سامانة طلا/پنتاسین/طلا در مقایسه با سامانة طلا/پرفلوروپنتاسین/طلا بیشتر است، به طوری که در ولتاژ 2V اختلاف دو جریان به حداکثر میزان خود یعنی 5μA می‌رسد.

کلیدواژه‌ها

عنوان مقاله [English]

Study and comparison of the electronic and transport properties of pentacen and perfluropentacene

نویسندگان [English]

Raheleh Pilevar Shahri ¹
Zahra Adineh ²

¹ Physics Dep., Payame Noor University, Thehran, Iran

² Physics Dep., Payame Noor University, Tehran, Iran

چکیده [English]

In this study, the electronic and transport properties of pentacene and perfluropentacene are investigated using first principle calculations based on density functional theory and non-equilibrium Green’s function. The results show that the HOMO-LUMO gap of perfluropentace is about 0.2 eV smaller than that of pentacene which is comparable with the reported value of 0.2 eV. For both molecules, the most contribution in DOS around Fermi energy is related to 2p orbitals of carbon. Electron transport calculations are investigated for both molecules of pentacene and perfluropentacene in Au(111)/molecule/Au(111) junction. Transmission coefficients and I-V curves up to 2V have been calculated and compared for both molecules. The transmission coefficients are composed from resonant peaks which are mostly originated from HOMO and LUMO peaks of the molecules. The calculated current in Au/pentacene/Au junction is more than the current in Au/perfluropentacene/Au junction except a small interval around 1V, in a way that the difference between the currents get the maximum value of 5μA at 2V.

کلیدواژه‌ها [English]

Pentacene- Perfluropentacene
Electronic and transport properties
Transmission coefficient
I-V curve
Non-equilibrium Green's Function
Molecular electronics

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