مقایسة ترابرد الکترونی حلقة گرافاینی با مولکول بنزن با استفاده از مدل تنگ‌بست و نظریة تابعی چگالی

قاسم نژند, محمد; خوئینی, فرهاد; میرزایی, الهام

doi:10.22055/jrmbs.2024.18894

مقایسة ترابرد الکترونی حلقة گرافاینی با مولکول بنزن با استفاده از مدل تنگ‌بست و نظریة تابعی چگالی

نوع مقاله : مقاله پژوهشی کامل

نویسندگان

گروه فیزیک، دانشکده علوم، دانشگاه زنجان، زنجان، ایران

10.22055/jrmbs.2024.18894

چکیده

در این مقاله، ما رسانش الکتریکی یک پل مولکولی متشکل از یک حلقة گرافاینی با فرمول شیمیایی C₁₈H₆ متصل به دو الکترود از جنس کومولن را با استفاده از مدل تنگ‌بست بررسی می‌کنیم. سپس رسانش آن را با سیستمی مشابه که در آن حلقة گرافاینی با مولکول بنزن با فرمول شیمیایی C₆H₆ جایگزین شده است، مورد مقایسه قرار می‌دهیم. برای این کار نخست مشخصات ساختاری حلقه‌های مورد بررسی را با استفاده از محاسبات نظریة تابعی چگالی به‌دست آورده و سپس با استفاده از روش تطابق ترازی پارامترهای تقریب تنگ‌بست یعنی انرژی جایگاهی و جهش را برای مولکول بنزن و حلقة گرافاینی به‌دست می‌آوریم. با استفاده از این پارامترها رسانش الکتریکی را برای دو مولکول بنزن و حلقة گرافاینی بررسی نموده و نتیجه می‌گیریم زمانی که این دو مولکول در موقعیت مشابه در بین دو الکترود کومولنی واقع شود، ویژگی الکتریکی یکسانی بروز می‌دهند ولی با این وجود در حلقة گرافاینی در مقایسه با حلقة بنزنی با انرژی کمتری می‌توان گذار فاز از فلز به نیم‌رسانا یا برعکس ایجاد کرد.

کلیدواژه‌ها

موضوعات

شاخه‌های میان‌رشته‌ای

عنوان مقاله [English]

Comparison of electron transport in Graphyne ring and benzene using tight-binding model and density functional theory

نویسندگان [English]

Mohammad Qasemnazhand
Farhad Khoeini
Elham Mirzaii

Department of Physics, University of Zanjan, P.O. Box 45195-313, Zanjan, Iran

چکیده [English]

In this paper, we study the electrical conductance of a molecular bridge consisting of a graphyne ring with the chemical formula C₁₈H₆ connected to two cumulene electrodes using the tight-binding model. We then compare its conductance to a similar system in which the graphyne ring has been replaced by a benzene molecule. To do this, we first obtain the structural characteristics of the studied rings using density functional theory, and then use the method of matching levels, to obtain the tight-binding parameters, i.e., the on-site and hopping energies for the benzene and graphyne rings. Using these parameters, we study the electrical conductance for these two molecules, the benzene and the graphyne rings. We conclude that when these two molecules are in the same position between two cumulene electrodes, they exhibit the same electrical properties. However, in the graphyne ring, a phase transition from metal to semiconductor or vice versa can be created with less energy than in a benzene ring.

کلیدواژه‌ها [English]

Tight-Binding model
Graphayne
Benzene
Density Functional Theory
Cumulene

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