بررسی جذب یک سویه فلوئور بر روی گرافن به روش دینامیک مولکولی

یوسف بیگی, سارینا; مرصوصی, فرح; پدرام, یلدا

doi:10.22055/jrmbs.2021.17274

بررسی جذب یک سویه فلوئور بر روی گرافن به روش دینامیک مولکولی

نوع مقاله : مقاله پژوهشی کامل

نویسندگان

گروه فیزیک، دانشکده مهندسی انرژی و فیزیک، دانشگاه صنعتی امیرکبیر، تهران، ایران

10.22055/jrmbs.2021.17274

چکیده

جذب فلوئور بر گرافن سبب تنظیم شکاف انرژی و در نتیجه گرافن آلائیده به فلوئور یکی از ترکیباتی است که موجب کاربردی شدن گرافن در صنایع الکترونیک می‌شود. در این مقاله نقش دما و غلظت اتم‌های فلوئور بر فرآیند جذب یک سویه صفحه گرافن و دو سویه آن بررسی شده است. نتایج این مطالعه نشان می‌دهند که تعداد اتم‌های فلوئور که جذب صفحه گرافن می‌شوند با افزایش غلظت گاز فلوئور تا مقدار معینی افزایش می‌یابند و سپس با افزایش بیشتر غلظت ثابت باقی می-مانند. همچنین با افزایش دما تا حدی که ساختار گرافن مختل نشود، سبب افزایش تعداد پیوندهای C-F می‌شود. همچنین مشاهده شد که چیدمان فلوئورهای جذب شده چنان است که از افزایش اختلال در توازن بین دو زیر شبکه گرافن جلوگیری شود.

کلیدواژه‌ها

موضوعات

ماده چگال

عنوان مقاله [English]

Dynamics of fluorine atoms in a single-sided fluorination process on graphene: a molecular dynamics study

نویسندگان [English]

Sarina Yousefbeigi
Farah Marsusi
yalda pedram

Department of Energy Engineering and Physics, of Amirkabir university of technology, Tehran, Iran

چکیده [English]

The absorption of fluorine on the graphene surface controls the energy gap. As a result, fluorinated graphene can be a valuable material for electronic applications. Based on molecular dynamics (MD) simulations, the effect of concentration and temperature on the absorption process of fluorine atoms on the graphene surface is investigated. Results show that the number of fluorine atoms absorbed on the graphene surface increases to a certain amount with the concentration of atomic fluorine gas. Further increases in atomic concentration show no effect. The number of C-F bonds increases by temperature so that the structure of the graphene is not disturbed. The adsorbed-fluorine atoms are arranged in a manner that compensates for the imbalance between the two sublattices.

کلیدواژه‌ها [English]

Molecular dynamics
Graphene
Fluorinated Graphene
Single-sided adsorption

مراجع

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