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معرفی ساختارهای نامتجانس دوبعدی XMoSiP2/BP (X= S, Se) به عنوان کاتالیست نوریِ مناسب برای جداسازیِ کامل آب | ||
| مدل سازی در مهندسی | ||
| دوره 22، شماره 78، آبان 1403، صفحه 123-140 اصل مقاله (3.77 M) | ||
| نوع مقاله: مقاله برق | ||
| شناسه دیجیتال (DOI): 10.22075/jme.2024.32114.2549 | ||
| نویسندگان | ||
| سمیه غلامی1؛ نیره قبادی2؛ سمانه سلیمانی* 3 | ||
| 1استادیار، گروه مهندسی برق، واحد قائم‌شهر، دانشگاه آزاد اسلامی، قائم‌شهر، ایران | ||
| 2دانشیار، دانشکده مهندسی برق، دانشگاه زنجان، زنجان، ایران | ||
| 3استادیار، دانشکده مهندسی برق و کامپیوتر، دانشگاه صنعتی نوشیروانی بابل، بابل، ایران | ||
| تاریخ دریافت: 30 مهر 1402، تاریخ بازنگری: 10 بهمن 1402، تاریخ پذیرش: 23 بهمن 1402 | ||
| 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 | ||
| واژگان کلیدی: مواد دو بعدی؛ ساختارهای نامتجانس؛ جداسازی کامل آب؛ کاتالیست نوری؛ نظریه تابع چگالی | ||
| عنوان مقاله [English] | ||
| Two-dimensional XMoSiP2/BP (X= S, Se) Heterostructures as Efficient Photocatalysts for Overall Water Splitting | ||
| نویسندگان [English] | ||
| Somayeh Gholami Rudi1؛ Nayereh Ghobadi2؛ Samaneh Soleimani-Amiri3 | ||
| 1Assistant Professor, Department of Electrical Engineering, Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran | ||
| 2Associate Professor, Faculty of Electrical Engineering, University of Zanjan, Zanjan, Iran | ||
| 3Assistant 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 | ||
| مراجع | ||
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