پیش‌یابی و بررسی خواص ساختاری و الکترونوری نانو ساختار دوبعدی سولفور دی فسفید ژرمانیوم به روش نظریه تابع چگالی

نوع مقاله : مقاله پژوهشی کامل

نویسندگان

1 گروه فیزیک، مرکز علوم‌پایه، دانشگاه پدافند هوایی خاتم‌الانبیاء (ص)، تهران، ایران

2 گروه فیزیک، دانشکده علوم، دانشگاه آزاد اسلامی واحد کرمانشاه، کرمانشاه، ایران

چکیده

در این مقاله، نانو ساختار دوبعدی جدیدی به نام سولفور دی فسفید ژرمانیوم (GeP2S) مبتنی بر نظریۀ تابعی چگالی پیش‌یابی شده است. علاوه بر بررسی پایداری استاتیکی و دینامیکی، خواص ساختاری این تک لایه دوبعدی نیز با ساختارهای مشابه پیشین مقایسه گردیده است. یافته‌های تحقیق مبین پایداری قابل قبول تک لایۀ پیشنهادی نسبت به ساختارهای مشابه می‌باشد. جنبه‌های الکترونی این تک لایه در حالت بهینه با دو روش تقریب تابع هیبریدی HSE06)) و تقریب شیب تعمیم‌یافته (GGA-PBE) بررسی و ارائه گردیده است. بررسی خواص الکترونی این نانوساختار را به عنوان یک نیم‌رسانای غیرمستقیم با گاف انرژی 367/1 الکترون‌ولت با تقریب HSE06 و 688/0 الکترون‌ولت با روش تقریب PBE-GGA معرفی می‌نماید. مطالعۀ خواص نوری از قبیل تابع دی الکتریک مختلط، جذب، بازتابش و هم‌چنین چگالی حالت های مشترک نوری توافق گاف نوری با گاف الکترونی این تک لایۀ دوبعدی را به ویژه در روش تقریب HSE06 نشان می دهد. هم‌چنین با استناد به یافته‌های نظری این تحقیق، باتوجه به میزان جذب نسبتاً بالا و بازتاب بسیار کم در ناحیۀ طیف مرئی در محدوده 1 الی 5 الکترون ولت، در صورت سنتز این نانوساختار پیشنهادی را می توان برای کاربردهای نوری به‌ویژه در دستگاه‌های انرژی خورشیدی مناسب دانست.

کلیدواژه‌ها

موضوعات


عنوان مقاله [English]

Prediction and study of structural and electro-optical properties of two-dimensional sulfur germanium diphosphide nanostructure by Density Function Theory (DFT)

نویسندگان [English]

  • Hamidreza Alborznia 1
  • Shirin Amirian 2
  • Seyed Taghi Mohammadi 1
1 Department of Physics, Center of Basic Science, Khatam ol-Anbia (PBU) University, Tehran, Iran
2 Department of Physics, Kermanshah Branch, Islamic Azad University, Kermanshah, Iran
چکیده [English]

In this paper, a new two-dimensional nanostructure called germanium sulfur diphosphide (GeP2S) structure, in the framework of the Density Functional Theory (DFT) has been predicted. In addition to studying the static and dynamic stability; structural properties of this two-dimensional nanostructure have also been compared with similar previous structures. The research findings indicate the acceptable stability of the proposed monolayer. The electronic aspects of this monolayer in the optimal state have been investigated and presented by two methods of hybrid function approximation (HSE06) and generalized gradient approximation method (GGA-PBE). The study of electron properties of this proposed monolayer introduces it as an indirect semiconductor with an energy gap of 1.367 eV by the HSE06 approximation and 0.688 eV by PBE-GGA approximation method. Study of optical properties of this proposed nanostructure indicate the agreement of optical band gap with the electronic band gap of this two-dimensional monolayer, especially in the HSE06 approximation method. Based on the findings of this study, due to the relatively high absorption rate and very low reflectivity in the visible spectrum in the energy range of 1 to 5 eV, if this proposed nanostructure is synthesized can be considered suitable for optical applications, especially in solar energy devices.

کلیدواژه‌ها [English]

  • Density functional theory
  • Germanium sulfur diphosphide (GeP2S) monolayer
  • two-dimensional nanostructure
  • Electrical properties
  • optical properties
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