بررسی نظری ویژگی‌های الکترونی و ترموالکتریکی نانو ماده پنج‌ضلعی دوبعدی BeP2 توسط نظریه تابعی چگالی

اشهدی, مجتبی

doi:10.22055/jrmbs.2023.18133

بررسی نظری ویژگی‌های الکترونی و ترموالکتریکی نانو ماده پنج‌ضلعی دوبعدی BeP2 توسط نظریه تابعی چگالی

نوع مقاله : مقاله پژوهشی کامل

نویسنده

مجتبی اشهدی

گروه فیزیک، دانشکده علوم، دانشگاه سیستان و بلوچستان، زاهدان، ایران

10.22055/jrmbs.2023.18133

چکیده

در این پژوهش، با استفاده از نظریة تابعی چگالی و معادلة ترابردی نیمه کلاسیکی بولتزمن، ویژگی‌های الکترونی و ترموالکتریکی نانو مادة پنج‌ضلعی دوبعدی BeP₂، مورد مطالعه قرار گرفته است. نتایج نشان می‌دهد که نانو مادة پنج‌ضلعی دوبعدی BeP₂ یک نیم‌رسانا با گاف نواری غیر مستقیم و با مقدار 28_/0 الکترون‌ولت می‌باشد. مطالعة ترموالکتریک تک‌لایة دوبعدی BeP₂، عملکرد خوب ترموالکتریکی را با ضریب ارزشی بالا را نمایش می‌دهد، به‌طوری‌که نانو ماده BeP₂ یک نیم‌رسانای نوع p است و مقدار ضریب سیبک و ضریب ارزشی در دمای اتاق به‌ترتیب،V/K308µ و 9_/0 به‌دست آمدند. انتظار می‌رود که در آینده، نانو مادة پنج ضلعی BeP₂ نامزد خوبی برای مواد ترموالکتریک با کارایی بالا باشد.

کلیدواژه‌ها

موضوعات

عنوان مقاله [English]

Theoretical investigation of electronic and thermoelectric properties of 2D pentagonal nanomaterial BeP2 by density functional theory

نویسنده [English]

Mojtaba Ashhadi

Department of Physics, Faculty of Science, University of Sistan and Baluchestan, Zahedan, Iran

چکیده [English]

_{In this study, using the density functional theory and the semiclassical Boltzmann transport equation, the electronic and thermoelectric properties of two-dimensional (2D) pentagonal nanomaterial BeP2 are calculated. According to our results, 2D pentagonal nanomaterial BeP2 indicates an indirect band gap semiconductor with the value of 0.28 eV. The thermoelectric study shows an excellent thermoelectric performance of the 2D BeP2 monolayer with a high figure of merit, so that, the nanomaterial of BeP2 is a p-type semiconductor, and Seebeck coefficient and figure of merit at room temperature were obtained as 308 µV/K and 0.9, respectively. It is expected that in the future, the pentagonal nanomaterial BeP2 will be a perfect candidate for high-performance thermoelectric materials.}

کلیدواژه‌ها [English]

2D pentagonal nanomaterial BeP2
Electronic and thermoelectric properties
Density functional theory
Boltzmann transport equation

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