محاسبات اصول اولیه ساختار الکترونی نانوساختارهای دو بعدی جدید: مطالعه ی DFT، تابعی GGA-PBE و تابعی هیبریدی HSE06

نوع مقاله : مقاله پژوهشی

نویسندگان

1 گروه فیزیک، دانشکده علوم پایه، دانشگاه شهید مدنی آذربایجان، تبریز، ایران

2 گروه شیمی، دانشکده علوم پایه، دانشگاه شهید مدنی آذربایجان، تبریز، ایران

چکیده

در این مطالعه، با محاسبه­ی ویژگی ساختاری، الکترونی، نوری و فتوکاتالیستی تک­لایه­های مکسین، یک خانواده از مواد دو بعدی با کاربردهای گسترده­ی آن­ها به دلیل ویژگی برجسته­شان، از جمله Hf2CO2 و Zr2CO2 ، این تک­لایه­ها را با استفاده از تابعی­های GGA-PBE و HSE06 مورد مقایسه قرار می­دهیم. این محاسبات با استفاده از نظریه­ی تابعی چگالی (DFT) انجام شده است. سلول واحد این ساختارها و موقعیت اتمی آن­ها کامل بهینه شده است. نتایج نشان می­دهد که ثابت­های شبکه برای نانوساختارهای دو بعدی Hf2CO2 و Zr2CO2 به ترتیب 3/3592 و 3/3771 آنگستروم است. گاف نواری این نانوساختارها از نوع غیرمستقیم است. بر اساس اطلاعات بدست آمده مقدار گاف نواری آن­ها با تابعی GGA-PBE به ترتیب 0/92 و0/89 الکترون­ولت است. همچنین با تابعی هیبریدی HSE06، گاف نواری بدست آمده به ترتیب 1/75 و 1/72 الکترون­ولت است. مشاهده می­شود که با تابعی هیبریدی HSE06، میزان گاف نواری بهبود می یابد. بخش­های حقیقی و موهومی تابع دی­الکتریک به منظور بررسی ویژگی نوری این ساختارها محاسبه شده است. محاسبات نشان می­دهند که مواد مورد مطالعه در مناطق مرئی و فرابنفش از جذب بالایی برخوردار هستند. نتایج بدست آمده نشان می­دهد که این نانوساختارهای دو بعدی می­توانند به عنوان فتوکاتالیست مناسب در فرایند شکافت آب مورد استفاده قرار گیرند.

کلیدواژه‌ها

عنوان مقاله [English]

First-principles calculations of Electronic Structure of Novel 2D Nanostructures: a DFT, GGA-PBE functional and hybrid functional HSE06 study

نویسندگان [English]

  • Sima Rastegar 1
  • Alireza Rastkar Ebrahimzadeh 1
  • Jaber Jahanbin Sardroodi, 2
1 Department of Physics, Faculty of Basic Sciences, Azarbaijan Shahid Madani University, Tabriz, Iran
2 Department of Chemistry, Faculty of Basic Sciences, Azarbaijan Shahid Madani University, Tabriz, Iran
چکیده [English]

In this paper, the structural, electronic, optical, and photocatalytic properties of MXene monolayers are studied. MXenes are a new class of two-dimensional (2D) transition metal carbides and nitrides with the chemical formula Mn+1Xn (M = Sc, Ti, V, Cr, Zr, Nb, Mo, Hf, Ta; X = C, N; n = 1–3) that etching MAX phases have recently synthesized. We study Hf2CO2 and Zr2CO2 nanostructures, comparing them with the GGA-PBE and HSE06 functionals. These calculations were performed using density functional theory (DFT). The unit cell of these structures and their atomic positions are fully optimized. The results show that the lattice constants for two-dimensional nanostructures Hf2CO2 and Zr2CO2 are 3.3592 and 3.3771 angstroms, respectively. The band gap of these nanostructures is of the indirect type. Based on the information obtained, their band gap values with GGA-PBE functional are 0.92 and 0.89 eV, respectively. The results of calculations with HSE06 hybrid functional show that both Hf2CO2 and Zr2CO2 nanostructures are semiconductors with band gaps of 1.75 and 1.72 eV. It can be seen that with an HSE06 hybrid functional, the amount of band gap improves. The real and imaginary parts of the dielectric function have been calculated to investigate the optical properties of these structures. In addition, the studied materials have high absorption in visible and ultraviolet regions. The obtained results show that these nanostructures may apply in designing optoelectronic devices.

کلیدواژه‌ها [English]

  • Structural Properties
  • Electronic Properties
  • Optical Properties
  • Photocatalyst
  • Density Functional Theory (DFT)
  • Two-Dimensional Nanostructures

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نانومقیاس
دوره 9، شماره 2
تیر 1401
صفحه 92-107

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  • تاریخ دریافت: 10 آذر 1400
  • تاریخ بازنگری: 18 بهمن 1400
  • تاریخ پذیرش: 30 فروردین 1401

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