بررسی خواص الکترونی و مکانیکی تک لایه AlN تحت جذب هیدروژن با استفاده از اصول اولیه

نوع مقاله : مقاله پژوهشی کامل

نویسندگان

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

2 گروه فیزیک، دانشکده علوم، دانشگاه نیشابور، نیشابور، ایران

چکیده

در این مطالعه، خواص الکترونی و مکانیکی تک لایه AlN خالص و کاملاً هیدروژن‌دار شده، با استفاده از محاسبات اصول اولیه، مورد مطالعه قرار گرفته است. دو حالت مختلف برای جذب هیدروژن در نظر گرفته شده است: (الف) جذب اتم‌های هیدروژن روی اتم‌های آلومنیوم و نیتروژن در یک سمت مشابه صفحه AlN (AlN-2H) و (ب) جذب اتم‌های هیدروژن روی اتم‌های آلومنیوم و نیتروژن در دو سمت مخالف صفحه AlN (H-AlN-H). نانو صفحه AlN هیدروژن‌دار شده نیم‌رسانا است و گاف نواری انرژی آن نسبت به صفحه AlN خالص، تغییر پیدا می‌کند، به‌طوری‌که، مقدار گاف نواری برای H-AlN-H و AlN-2H به‌ترتیب 3 و 3/4 الکترون ولت به‌دست آمدند. با استفاده از خواص الکترونی محاسبه شده، محاسبات DFT در محدوده تغییر شکل الاستیک هارمونیک برای به‌دست آوردن ثابت‌های الاستیک مکانیکی تک لایه AlN خالص و کاملاً هیدروژن‌دار شده، انجام شده است. از لحاظ انرژی، ساختار AlN هیدروژن‌دار شده در مقایسه با ساختار AlN خالص، پایدارتر است. همچنین، با محاسبه انرژی تشکیل ساختارهای AlN-2H و H-AlN-H، ساختار H-AlN-H نسبت به ساختار AlN-2H پایدارتر است. به‌طور خاص، مشخص شده است که سختی در صفحه AlN هیدروژن‌دار شده به‌طور قابل توجهی کوچک‌تر از AlN خالص است، به‌طوری‌که سختی در صفحه برای H-AlN-H، N/m 82 است.

کلیدواژه‌ها

عنوان مقاله [English]

First-principles investigation of electronic and mechanical properties of AlN monolayer under hydrogen adsorption

نویسندگان [English]

  • Raziyeh Nemati 1
  • mojtaba ashhadi 1
  • davoud Vahedi Fakhrabad 2
1 Department of Physics, Faculty of Science, University of Sistan and Baluchestan, Zahedan, Iran
2 2Department of Physics, Faculty of Science, University of Neyshabur, Neyshabur, Iran
چکیده [English]

We investigate the electronic and mechanical properties of pristine and fully hydrogenated AlN monolayer by first principles calculations. Two different states of hydrogen adsorption on AlN monolayer are considered: (I) adsorption of hydrogen atoms on Aluminum and Nitrogen atoms at the same side of AlN sheet (AlN-2H) and (II) adsorption of hydrogen atoms on Aluminum and Nitrogen atoms at the two opposite sides of AlN sheet (H-AlN-H). The hydrogenated AlN nanosheet is semiconductor and its energy band-gap changes relative to the pristine AlN sheet, so that, the band-gap values were obtained as 3 and 4.3 eV for H-AlN-H and AlN-2H, respectively. Based on the calculated electronic properties, density functional calculations in the harmonic elastic deformation range are performed to obtain the mechanical elastic constants of pristine and fully hydrogenated AlN monolayer. Energetically, compared with the pristine AlN, hydrogenation AlN is more stable. Also, by calculating the formation energy of the structures AlN-2H and H-AlN-H, the results indicate that the structure of H-AlN-H is more stable than AlN-2H. In particular, it is found that the in-plane stiffness of hydrogenated AlN is significantly smaller than that of pristine AlN, so that, the in-plane stiffness was obtained as 82 N/m for H-AlN-H.

کلیدواژه‌ها [English]

  • Density functional theory
  • Mechanical elastic constants
  • Pristine and fully hydrogenated AlN monolayer

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https://doi.org/10.1039/C3RA40841H

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سابقه مقاله

  • تاریخ دریافت: 17 خرداد 1399
  • تاریخ بازنگری: 02 آذر 1399
  • تاریخ پذیرش: 30 دی 1399

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