معرفی ساختارهای نامتجانس دوبعدی XMoSiP2/BP (X= S, Se) به عنوان کاتالیست نوریِ مناسب برای جداسازیِ کامل آب

نوع مقاله : مقاله برق

نویسندگان

1 استادیار، گروه مهندسی برق، واحد قائم‌شهر، دانشگاه آزاد اسلامی، قائم‌شهر، ایران

2 دانشیار، دانشکده مهندسی برق، دانشگاه زنجان، زنجان، ایران

3 استادیار، دانشکده مهندسی برق و کامپیوتر، دانشگاه صنعتی نوشیروانی بابل، بابل، ایران

چکیده

در این مقاله با استفاده از نظریه تابع چگالی خواص ساختاری، الکترونیکی و نورکاتالیستیِ پیوندهای XMoSiP2/BP (X= S, Se) را بررسی می­کنیم. پایداریِ این ساختارها توسط پراکندگی فونون و انرژی تشکیل اثبات می­شود. توزیع پتانسیل و اختلاف چگالی بارِ محاسبه شده برای ساختارهای نامتجانسِ XMoSiP2/BP حاکی از وجودِ یک میدانِ خودساخته در این پیوندهاست. دیاگرام نوار انرژی نشان می­دهد این پیوندها دارای شکاف انرژی مستقیم در محدوده 66/0 تا 27/1 الکترون­ولت هستند. با مشخص کردن سهم BP و XMoSiP2 در دیاگرام نوار انرژیِ XMoSiP2/BP نشان داده می­شود که ساختارهای بررسی شده دارای هم­ترازی نواریِ نوع II هستند که آن­ها را برای به کارگیری به عنوان کاتالیست نوری در جداسازی آب مناسب می‌سازد. قابلیت تحرک بالا )حداکثر cm2 V-1 s-1 9806 برای الکترون­ها و حداکثرcm2 V-1  s-1 53500  برای حفره­ها) اختلافِ زیادِ قابلیت تحرک در جهات x و y و همچنین تفاوتِ قابل توجه در قابلیت تحرکِ الکترون­ها و حفره­ها، کاراییِ این ساختارها را به عنوان کاتالیست نوری افزایش می­دهد. محاسبات نوری نشان می­دهد ضرایب جذب نوریِ ساختارهای نامتجانس XMoSiP2/BP  در اغلبِ مناطق طیف خورشید از تک­لایه­های تشکیل­دهنده خود بزرگ­تر بوده و مقادیرِ بالای ضرایب جذب در نواحی مرئی و ماوراء بنفش بیانگر قابلیتِ بسیار خوبِ ساختارهای نامتجانس پیشنهادی در استفاده از نور خورشید است. بررسی موقعیت لبه­های نوار ظرفیت و هدایت نسبت به سطوح اکسایش و کاهش آب نشان می­دهد که دو ساختار از چهار ساختار نامتجانسِ پیشنهادی می­توانند به عنوان کاتالیست‌های نوریِ خوبی برای جداسازیِ کامل آب و تولید هم‌زمانِ اکسیژن و هیدروژن مورد استفاده قرار گیرند.

کلیدواژه‌ها

موضوعات


عنوان مقاله [English]

Two-dimensional XMoSiP2/BP (X= S, Se) Heterostructures as Efficient Photocatalysts for Overall Water Splitting

نویسندگان [English]

  • Somayeh Gholami Rudi 1
  • Nayereh Ghobadi 2
  • Samaneh Soleimani-Amiri 3
1 Assistant Professor, Department of Electrical Engineering, Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran
2 Associate Professor, Faculty of Electrical Engineering, University of Zanjan, Zanjan, Iran
3 Assistant Professor, Faculty of Electrical and Computer Engineering, Babol Noshirvani University of Technology, Babol, 484, Iran
چکیده [English]

In this article, we investigate the structural, electronic and photocatalytic properties of XMoSiP2/BP (X= S, Se) heterojunctions using density functional theory. The stability of these structures is verified by phonon scattering and formation energy. The potential distribution calculated for different stackings of XMoSiP2/BP heterojunctions indicate the existence of a built-in electric field in these structures. The band diagram shows that these structures have a direct band gap in the range of 0.66 to 1.27 eV. By determining the contribution of BP and XMoSiP2 in the energy band diagram of XMoSiP2/BP, it is shown that the investigated structures have type II band alignment, which renders them as suitable photocatalysts for water splitting. High carrier mobility (up to 9806 cm2 V-1 s-1 for electrons and up to 53500 cm2 V-1 s-1 for holes), anisotropic mobilities in x and y directions, as well as significant difference in mobility of electrons and holes increase the efficiency of these structures as photocatalysts. Optical calculations show that the optical absorption coefficients of XMoSiP2/BP heterostructures are greater than their constituent monolayers in most regions of the solar spectrum, and the high values of absorption coefficients in the visible and ultraviolet regions indicate the high capability of these heterostructures in utilizing the sunlight. Examining the position of the edges of the valence and conduction bands with respect to the redox levels of water shows that two of the proposed heterostructures can be used as good photocatalysts for overall water splitting and simultaneous production of oxygen and hydrogen.

کلیدواژه‌ها [English]

  • Two-dimensional materials
  • Heterostructures
  • Overall water splitting
  • Photocatalyst
  • Density functional theory
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