خواص ساختار الکترونی و اپتیکی مکسین های دو بعدی (M=Y,Lu) M2CF2

نوع مقاله : مقاله پژوهشی کامل

نویسندگان

1 دانشکده فیزیک، دانشگاه شهید باهنر کرمان، کرمان، ایران

2 دانشکده فیزیک، دانشگاه کاشان، کاشان، ایران

چکیده

به عنوان یک خانوادۀ جدید از مواد دو بعدی، فلزات انتقالی کاربیدها و نیتریدها (MXenes) به دلیل کاربردهای بالقوۀ گسترده در سال های اخیر توجه زیادی را به خود جلب کرده اند. در این مطالعه، ساختار های الکترونی و خواص اپتیکی مکسین M=Y, Lu)) M2CF2 با استفاده از نظریۀ تابعی چگالی بررسی شده است. تک لایۀ (Lu2CF2)Y2CF2 نیم رسانا با گاف نواری غیر مستقیم از مرتبۀ 1.67eV ( 1.42 eV) است. با مقایسه گاف نواری دو تک لایۀ Y2CF2 و Y2CCl2، وابستگی خواص الکترونی و متقابلاً خواص اپتیکی این ترکیبات به خاتمۀ سطح، که در فرآیند ساخت مکسین ها رخ می دهد، مشاهده می شود. برای مطالعۀ خواص اپتیکی، بخش حقیقی و موهومی تابع دی الکتریک محاسبه شد. براساس نتایج به دست آمده، این ترکیبات جذب قابل توجهی درناحیۀ فرابنفش و مرئی دارند که در مقایسه با ترکیباتی نظیر BP، MoS2 و تک لایۀ Sc2CO2 دارای جذب بهتری در ناحیۀ مرئی هستند. هم چنین؛ ضریب شکست، طیف اتلاف انرژی و رسانندگی اپتیکی این ساختارها بررسی شده است. مطابق نتایج به دست آمده، تک لایه‌های M=Y,Lu)) M2CF2 کاندیداهای مناسب تری برای کاربرد در زمینۀ الکترونیک، اپتوالکتریک و انرژی خورشیدی هستند.

کلیدواژه‌ها

موضوعات


عنوان مقاله [English]

Electronic structure and optical properties of two-dimensional M2CF2 (M=Y, Lu) MXenes

نویسندگان [English]

  • Zahra Khorasani Baghini 1
  • Alireza Mostafaei 2
  • Mohaddeseh Abbasnejad 1
1 Faculty of Physics, Shahid Bahonar University of Kerman, Kerman, Iran
2 Department of Physics, University of Kashan, Kashan, Iran
چکیده [English]

As a new family of 2D materials, transition metal carbides and nitrides (MXenes) have attracted growing attention in recent years due to their widespread potential applications. In this study, the electronic structures and optical properties of MXenes M2CF2 (M=Y, Lu) have been investigated using density functional theory (DFT) calculations. Based on the results, the Y2CF2 (Lu2CF2) monolayer is a semiconductor with indirect bandgap of 1.67 eV (1.42eV). Comparing the electronic bandgap of Y2CF2 and Y2CCl2 demonstrates the dependency of electronic and optical properties of these materials to the surface termination taking place during the experimental preparation of MXenes. To study the optical properties, the real and imaginary parts of the dielectric function was calculated. According to the results, there is a remarkable absorption in the ultraviolet and visible regions that they have better absorption compared to that of BP, MoS2 and Sc2CO2 monolayer compositions in the visible region. We have also considered electron energy loss function, refractive index and optical conductivity of the structures. All obtained results express that M2CF2 (M=Y, Lu) monolayers are good candidates for electronic, optoelectronic and solar energy applications.

کلیدواژه‌ها [English]

  • MXenes
  • Two-dimensional M2CF2 (M=Y
  • Lu) monolayers
  • Density functional theory (DFT)
  • optical properties
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